tert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate

C19H28N4O4S — CID 124886008

IUPACtert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate
SMILESCN1CC[C@@H](C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)OC(C)(C)C)CC3)CC1=O
InChIInChI=1S/C19H28N4O4S/c1-19(2,3)27-18(26)20-12-5-6-13-14(10-12)28-17(21-13)22-16(25)11-7-8-23(4)15(24)9-11/h11-12H,5-10H2,1-4H3,(H,20,26)(H,21,22,25)/t11-,12+/m1/s1
InChIKeyGFQWTALMZDLJEL-NEPJUHHUSA-N
MW408.52 g/mol
LogP2.33
Rot. Bonds3

About tert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate

tert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate (PubChem CID 124886008) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is tert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate
PubChem CID124886008
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Nametert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate
SMILESCN1CC[C@@H](C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)OC(C)(C)C)CC3)CC1=O
InChIInChI=1S/C19H28N4O4S/c1-19(2,3)27-18(26)20-12-5-6-13-14(10-12)28-17(21-13)22-16(25)11-7-8-23(4)15(24)9-11/h11-12H,5-10H2,1-4H3,(H,20,26)(H,21,22,25)/t11-,12+/m1/s1
InChIKeyGFQWTALMZDLJEL-NEPJUHHUSA-N
XLogP2.33
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate with MolForge

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Related Compounds

(5S)-2-(cyclopropanecarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 146278847
tert-butyl 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 175075938
tert-butyl N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 45092180
tert-butyl N-(2-amino-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl)carbamate
CID 138110144
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
ethyl 2-[[6-methoxy-2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-3-pyridinyl]imino]acetate
CID 86643885
N-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide
CID 171674433
tert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84561067
2,2,2-trifluoroethyl 4-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 46565978
tert-butyl N-[6-[(6-methylquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamate
CID 123841376
tert-butyl N-(2-cyclopropyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-6-yl)carbamate
CID 146284282
1-acetyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 110246357

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate (CID 124886008) is tert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate is CN1CC[C@@H](C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)OC(C)(C)C)CC3)CC1=O.
What is the InChIKey of tert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate?
The InChIKey is GFQWTALMZDLJEL-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-19(2,3)27-18(26)20-12-5-6-13-14(10-12)28-17(21-13)22-16(25)11-7-8-23(4)15(24)9-11/h11-12H,5-10H2,1-4H3,(H,20,26)(H,21,22,25)/t11-,12+/m1/s1.
What are the key properties of tert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate?
tert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate has a molecular weight of 408.52 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate is sourced from PubChem (CID 124886008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).