(5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C21H30N4OS — CID 97233486

IUPAC(5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2)c1nnc2n1CCCC2
InChIInChI=1S/C21H30N4OS/c1-13(19-24-23-18-7-5-6-10-25(18)19)22-20(26)17-12-14-11-15(21(2,3)4)8-9-16(14)27-17/h12-13,15H,5-11H2,1-4H3,(H,22,26)/t13-,15-/m0/s1
InChIKeyBEJWICAKQSCTPF-ZFWWWQNUSA-N
MW386.57 g/mol
LogP4.32
Rot. Bonds3

About (5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 97233486) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is (5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID97233486
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name(5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2)c1nnc2n1CCCC2
InChIInChI=1S/C21H30N4OS/c1-13(19-24-23-18-7-5-6-10-25(18)19)22-20(26)17-12-14-11-15(21(2,3)4)8-9-16(14)27-17/h12-13,15H,5-11H2,1-4H3,(H,22,26)/t13-,15-/m0/s1
InChIKeyBEJWICAKQSCTPF-ZFWWWQNUSA-N
XLogP4.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2118131
N-[(2S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 30689405
[(2S)-1-amino-1-oxopropan-2-yl] (5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652336
[(2S)-1-amino-1-oxopropan-2-yl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652339
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60590111
[(2S,3S)-1-[2-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 9426767
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
5-tert-butyl-N'-(2-chloroacetyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4961630
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652335
N'-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-4-methylthiadiazole-5-carbohydrazide
CID 9089543
N'-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1-methylpyrazole-4-carbohydrazide
CID 9426782
[4-(1-aminoethyl)piperidin-1-yl]-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119519986

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 97233486) is (5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C[C@H](NC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2)c1nnc2n1CCCC2.
What is the InChIKey of (5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is BEJWICAKQSCTPF-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-13(19-24-23-18-7-5-6-10-25(18)19)22-20(26)17-12-14-11-15(21(2,3)4)8-9-16(14)27-17/h12-13,15H,5-11H2,1-4H3,(H,22,26)/t13-,15-/m0/s1.
What are the key properties of (5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 386.57 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-N-[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 97233486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).