N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

C20H26N6O2S — CID 51597803

IUPACN-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
SMILESCc1nc2nc(CC(=O)Nc3nc4c(s3)C[C@H](C(C)(C)C)CC4)[nH]n2c(=O)c1C
InChIInChI=1S/C20H26N6O2S/c1-10-11(2)21-18-23-15(25-26(18)17(10)28)9-16(27)24-19-22-13-7-6-12(20(3,4)5)8-14(13)29-19/h12H,6-9H2,1-5H3,(H,21,23,25)(H,22,24,27)/t12-/m1/s1
InChIKeyWIGDHDIAEBSMNW-GFCCVEGCSA-N
MW414.54 g/mol
LogP2.82
Rot. Bonds3

About N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide

N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide (PubChem CID 51597803) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
PubChem CID51597803
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC NameN-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
SMILESCc1nc2nc(CC(=O)Nc3nc4c(s3)C[C@H](C(C)(C)C)CC4)[nH]n2c(=O)c1C
InChIInChI=1S/C20H26N6O2S/c1-10-11(2)21-18-23-15(25-26(18)17(10)28)9-16(27)24-19-22-13-7-6-12(20(3,4)5)8-14(13)29-19/h12H,6-9H2,1-5H3,(H,21,23,25)(H,22,24,27)/t12-/m1/s1
InChIKeyWIGDHDIAEBSMNW-GFCCVEGCSA-N
XLogP2.82
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide with MolForge

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Related Compounds

2-[(3aS,6aS)-4,6-dimethyl-2,5-dioxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-3-yl]-N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 51583989
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-(4-bromophenoxy)-N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 42280047
(2S,4S)-N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120641524
N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(2-chlorophenoxy)acetamide
CID 29203576
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)acetamide
CID 17011175
2-(1,5-dimethyl-6-oxopyrimidin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 91951790
2-(4-fluorophenyl)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 7597148
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-imidazol-1-ylpropanamide
CID 46970083
N-[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-chlorobenzamide
CID 40773721
(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
CID 124512009
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46968294

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The IUPAC name of N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide (CID 51597803) is N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide.
What is the SMILES notation for N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The canonical SMILES for N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide is Cc1nc2nc(CC(=O)Nc3nc4c(s3)C[C@H](C(C)(C)C)CC4)[nH]n2c(=O)c1C.
What is the InChIKey of N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
The InChIKey is WIGDHDIAEBSMNW-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-10-11(2)21-18-23-15(25-26(18)17(10)28)9-16(27)24-19-22-13-7-6-12(20(3,4)5)8-14(13)29-19/h12H,6-9H2,1-5H3,(H,21,23,25)(H,22,24,27)/t12-/m1/s1.
What are the key properties of N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide?
N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide has a molecular weight of 414.54 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 51597803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).