tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate

C30H37ClN8O2S2 — CID 171782761

IUPACtert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate
SMILESCc1csc(N2CCC3(CCN(c4cnc(Sc5ccc6nn(C)cc6c5Cl)cn4)CC3)C(NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C30H37ClN8O2S2/c1-19-18-42-27(34-19)39-13-10-30(23(17-39)35-28(40)41-29(2,3)4)8-11-38(12-9-30)24-14-33-25(15-32-24)43-22-7-6-21-20(26(22)31)16-37(5)36-21/h6-7,14-16,18,23H,8-13,17H2,1-5H3,(H,35,40)
InChIKeyDLAWSOIZNBQQCV-UHFFFAOYSA-N
MW641.27 g/mol
LogP6.32
Rot. Bonds5

About tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate

tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate (PubChem CID 171782761) has the molecular formula C30H37ClN8O2S2 and a molecular weight of 641.27 g/mol. Its IUPAC name is tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate
PubChem CID171782761
Molecular FormulaC30H37ClN8O2S2
Molecular Weight641.27 g/mol
Exact Mass640.22
IUPAC Nametert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate
SMILESCc1csc(N2CCC3(CCN(c4cnc(Sc5ccc6nn(C)cc6c5Cl)cn4)CC3)C(NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C30H37ClN8O2S2/c1-19-18-42-27(34-19)39-13-10-30(23(17-39)35-28(40)41-29(2,3)4)8-11-38(12-9-30)24-14-33-25(15-32-24)43-22-7-6-21-20(26(22)31)16-37(5)36-21/h6-7,14-16,18,23H,8-13,17H2,1-5H3,(H,35,40)
InChIKeyDLAWSOIZNBQQCV-UHFFFAOYSA-N
XLogP6.32
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.27
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-[1-methyl-4-[(2-phenyl-[1,3]thiazolo[4,5-c]pyridin-4-yl)amino]pyrazol-5-yl]piperidin-3-yl]carbamate
CID 141527526
tert-butyl N-[(4S)-1'-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-yl]carbamate
CID 165387936
(3S,4S)-8-[5-(2-benzyl-4-chloroindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 166465094
tert-butyl N-[1-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 166465185
tert-butyl N-[(6S)-1'-[7-(3-chloro-2-methyl-4-pyridinyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]carbamate
CID 169759461
(4S)-1'-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine
CID 171471226
tert-butyl N-[(3S,4S)-8-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 171722785
tert-butyl N-[9-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-5-yl]carbamate
CID 171782702
tert-butyl N-[3-[8-(4-chloro-2-methylindazol-5-yl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3,9-diazaspiro[5.5]undecan-11-yl]carbamate
CID 171782709
1-[(5S)-5-amino-9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
CID 171782711
tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate
CID 171782714
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate (CID 171782761) is tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate is Cc1csc(N2CCC3(CCN(c4cnc(Sc5ccc6nn(C)cc6c5Cl)cn4)CC3)C(NC(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate?
The InChIKey is DLAWSOIZNBQQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN8O2S2/c1-19-18-42-27(34-19)39-13-10-30(23(17-39)35-28(40)41-29(2,3)4)8-11-38(12-9-30)24-14-33-25(15-32-24)43-22-7-6-21-20(26(22)31)16-37(5)36-21/h6-7,14-16,18,23H,8-13,17H2,1-5H3,(H,35,40).
What are the key properties of tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate?
tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate has a molecular weight of 641.27 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[5-(4-chloro-2-methylindazol-5-yl)sulfanylpyrazin-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)-3,9-diazaspiro[5.5]undecan-5-yl]carbamate is sourced from PubChem (CID 171782761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).