tert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate

C27H28ClN7O3S2 — CID 166465234

IUPACtert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2scnc2CC12CCN(c1cnc(Sc3ccc4nc[nH]c(=O)c4c3Cl)cn1)CC2
InChIInChI=1S/C27H28ClN7O3S2/c1-26(2,3)38-25(37)34-23-22-16(33-14-39-22)10-27(23)6-8-35(9-7-27)18-11-30-19(12-29-18)40-17-5-4-15-20(21(17)28)24(36)32-13-31-15/h4-5,11-14,23H,6-10H2,1-3H3,(H,34,37)(H,31,32,36)/t23-/m0/s1
InChIKeyRJBCBIYBNZVYIV-QHCPKHFHSA-N
MW598.15 g/mol
LogP5.38
Rot. Bonds4

About tert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate

tert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate (PubChem CID 166465234) has the molecular formula C27H28ClN7O3S2 and a molecular weight of 598.15 g/mol. Its IUPAC name is tert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate
PubChem CID166465234
Molecular FormulaC27H28ClN7O3S2
Molecular Weight598.15 g/mol
Exact Mass597.14
IUPAC Nametert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2scnc2CC12CCN(c1cnc(Sc3ccc4nc[nH]c(=O)c4c3Cl)cn1)CC2
InChIInChI=1S/C27H28ClN7O3S2/c1-26(2,3)38-25(37)34-23-22-16(33-14-39-22)10-27(23)6-8-35(9-7-27)18-11-30-19(12-29-18)40-17-5-4-15-20(21(17)28)24(36)32-13-31-15/h4-5,11-14,23H,6-10H2,1-3H3,(H,34,37)(H,31,32,36)/t23-/m0/s1
InChIKeyRJBCBIYBNZVYIV-QHCPKHFHSA-N
XLogP5.38
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.15
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-6-[5-(4,4-dimethylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-3H-quinazolin-4-one
CID 174363975
tert-butyl N-[3-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate
CID 171782723
4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1-methylpyridin-2-one;tert-butyl N-[(1S)-1'-[5-[(3-chloro-1-methyl-2-oxo-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[5-[(3-chloro-2-oxo-1H-pyridin-4-yl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;hydrochloride
CID 161078254
tert-butyl N-[[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 166465072
6-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3-(2-hydroxy-2-methylpropyl)quinazolin-4-one
CID 167307719
2-trimethylsilylethyl 9-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171782749
(1S)-1'-(5-bromopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;tert-butyl N-[(1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2,3-dichlorobenzenethiol;bis((1S)-1'-[5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine);iodomethane;hydrochloride
CID 167562887
6-[3-amino-5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-5-chloro-3H-quinazolin-4-one
CID 167307661
methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
CID 166465061
tert-butyl N-[(6S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate
CID 169080176
[[(1S)-1'-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-tert-butyl-oxidosulfanium
CID 174033704
methyl 6-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
CID 166915371

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate (CID 166465234) is tert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1c2scnc2CC12CCN(c1cnc(Sc3ccc4nc[nH]c(=O)c4c3Cl)cn1)CC2.
What is the InChIKey of tert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate?
The InChIKey is RJBCBIYBNZVYIV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28ClN7O3S2/c1-26(2,3)38-25(37)34-23-22-16(33-14-39-22)10-27(23)6-8-35(9-7-27)18-11-30-19(12-29-18)40-17-5-4-15-20(21(17)28)24(36)32-13-31-15/h4-5,11-14,23H,6-10H2,1-3H3,(H,34,37)(H,31,32,36)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate?
tert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate has a molecular weight of 598.15 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6R)-1'-[5-[(5-chloro-4-oxo-3H-quinazolin-6-yl)sulfanyl]pyrazin-2-yl]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate is sourced from PubChem (CID 166465234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).