(2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide

C21H31N5O2S2 — CID 41288514

IUPAC(2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
SMILESCC(C)[C@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C)C(=O)NC(N)=O
InChIInChI=1S/C21H31N5O2S2/c1-11(2)16(18(27)23-19(22)28)30-20-25-24-17(26(20)6)15-10-12-9-13(21(3,4)5)7-8-14(12)29-15/h10-11,13,16H,7-9H2,1-6H3,(H3,22,23,27,28)/t13-,16+/m1/s1
InChIKeyKRVPXFOWONDPLQ-CJNGLKHVSA-N
MW449.65 g/mol
LogP4.01
Rot. Bonds5

About (2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide

(2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide (PubChem CID 41288514) has the molecular formula C21H31N5O2S2 and a molecular weight of 449.65 g/mol. Its IUPAC name is (2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
PubChem CID41288514
Molecular FormulaC21H31N5O2S2
Molecular Weight449.65 g/mol
Exact Mass449.19
IUPAC Name(2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
SMILESCC(C)[C@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C)C(=O)NC(N)=O
InChIInChI=1S/C21H31N5O2S2/c1-11(2)16(18(27)23-19(22)28)30-20-25-24-17(26(20)6)15-10-12-9-13(21(3,4)5)7-8-14(12)29-15/h10-11,13,16H,7-9H2,1-6H3,(H3,22,23,27,28)/t13-,16+/m1/s1
InChIKeyKRVPXFOWONDPLQ-CJNGLKHVSA-N
XLogP4.01
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.65
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide with MolForge

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Related Compounds

(2R)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 51642399
methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7793269
(2S)-N-carbamoyl-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7793239
2-[[5-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 41288523
2-[[5-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 51713277
(2R)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7793236
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7652335
(2S)-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8957685
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7170030
N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51140589
(2S)-N-carbamoyl-2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41288586
N-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 4801077

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide?
The IUPAC name of (2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide (CID 41288514) is (2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide is CC(C)[C@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C)C(=O)NC(N)=O.
What is the InChIKey of (2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide?
The InChIKey is KRVPXFOWONDPLQ-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H31N5O2S2/c1-11(2)16(18(27)23-19(22)28)30-20-25-24-17(26(20)6)15-10-12-9-13(21(3,4)5)7-8-14(12)29-15/h10-11,13,16H,7-9H2,1-6H3,(H3,22,23,27,28)/t13-,16+/m1/s1.
What are the key properties of (2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide?
(2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide has a molecular weight of 449.65 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide is sourced from PubChem (CID 41288514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).