1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea

C16H24N6OS — CID 96990224

IUPAC1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
SMILESCc1nc2n(n1)CCC[C@@H]2NC(=O)NCc1csc(C(C)(C)C)n1
InChIInChI=1S/C16H24N6OS/c1-10-18-13-12(6-5-7-22(13)21-10)20-15(23)17-8-11-9-24-14(19-11)16(2,3)4/h9,12H,5-8H2,1-4H3,(H2,17,20,23)/t12-/m0/s1
InChIKeyLSNZXXZHPQSEML-LBPRGKRZSA-N
MW348.48 g/mol
LogP2.67
Rot. Bonds3

About 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea (PubChem CID 96990224) has the molecular formula C16H24N6OS and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
PubChem CID96990224
Molecular FormulaC16H24N6OS
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
SMILESCc1nc2n(n1)CCC[C@@H]2NC(=O)NCc1csc(C(C)(C)C)n1
InChIInChI=1S/C16H24N6OS/c1-10-18-13-12(6-5-7-22(13)21-10)20-15(23)17-8-11-9-24-14(19-11)16(2,3)4/h9,12H,5-8H2,1-4H3,(H2,17,20,23)/t12-/m0/s1
InChIKeyLSNZXXZHPQSEML-LBPRGKRZSA-N
XLogP2.67
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea with MolForge

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Related Compounds

N-[4-[(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 53585815
N-[4-[(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 53616742
N-[4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 56780115
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 71893474
N-[4-[(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 71932605
trans-3-[4-ethyl-5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)-4H-1,2,4-triazol-3-yl]cyclobutanamine
CID 91777001
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2,5-dimethyl-1,2,4-triazol-3-amine
CID 86795192
N-[trans-3-(5-{[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]acetamide
CID 91785789
N-ethyl-N-[4-[[[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 95607410
3-[(2-Tert-butyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1,3-thiazol-4-ylmethyl)urea
CID 136540530
1-(2-ethyl-1,3-thiazol-4-yl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 71929248
1-(2-ethyl-1,3-thiazol-4-yl)-N-[[(6R)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 96997107

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea (CID 96990224) is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea is Cc1nc2n(n1)CCC[C@@H]2NC(=O)NCc1csc(C(C)(C)C)n1.
What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The InChIKey is LSNZXXZHPQSEML-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N6OS/c1-10-18-13-12(6-5-7-22(13)21-10)20-15(23)17-8-11-9-24-14(19-11)16(2,3)4/h9,12H,5-8H2,1-4H3,(H2,17,20,23)/t12-/m0/s1.
What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea has a molecular weight of 348.48 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea is sourced from PubChem (CID 96990224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).