(1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C27H22N6O6S — CID 90706388

IUPAC(1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1nc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5c4ccc(C(=O)O)c5C)n4c(=S)onc4n3)ccc2o1
InChIInChI=1S/C27H22N6O6S/c1-12-15-6-7-18(17(15)5-4-16(12)25(36)37)30-24(35)21-10-20(31-26-32-39-27(40)33(21)26)23(34)28-11-14-3-8-22-19(9-14)29-13(2)38-22/h3-5,8-10,18H,6-7,11H2,1-2H3,(H,28,34)(H,30,35)(H,36,37)/t18-/m0/s1
InChIKeyAOJRAGMXXLWHSR-SFHVURJKSA-N
MW558.58 g/mol
LogP3.86
Rot. Bonds6

About (1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 90706388) has the molecular formula C27H22N6O6S and a molecular weight of 558.58 g/mol. Its IUPAC name is (1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID90706388
Molecular FormulaC27H22N6O6S
Molecular Weight558.58 g/mol
Exact Mass558.13
IUPAC Name(1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1nc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5c4ccc(C(=O)O)c5C)n4c(=S)onc4n3)ccc2o1
InChIInChI=1S/C27H22N6O6S/c1-12-15-6-7-18(17(15)5-4-16(12)25(36)37)30-24(35)21-10-20(31-26-32-39-27(40)33(21)26)23(34)28-11-14-3-8-22-19(9-14)29-13(2)38-22/h3-5,8-10,18H,6-7,11H2,1-2H3,(H,28,34)(H,30,35)(H,36,37)/t18-/m0/s1
InChIKeyAOJRAGMXXLWHSR-SFHVURJKSA-N
XLogP3.86
TPSA164.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.58
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91433023
(1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460866
7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-sulfanylidene-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide
CID 91247974
(1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461221
(1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001168
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460729
(1S)-1-[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461409
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000984
(1S)-1-[[7-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-4-fluorophenyl]methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 90912494
(1R)-1-[[5-[(2-cyano-4-pyridinyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 24871903
(1S)-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 90687612
5-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-oxo-7-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide
CID 91276772

Frequently Asked Questions

What is the IUPAC name of (1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 90706388) is (1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1nc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5c4ccc(C(=O)O)c5C)n4c(=S)onc4n3)ccc2o1.
What is the InChIKey of (1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is AOJRAGMXXLWHSR-SFHVURJKSA-N. The full InChI is InChI=1S/C27H22N6O6S/c1-12-15-6-7-18(17(15)5-4-16(12)25(36)37)30-24(35)21-10-20(31-26-32-39-27(40)33(21)26)23(34)28-11-14-3-8-22-19(9-14)29-13(2)38-22/h3-5,8-10,18H,6-7,11H2,1-2H3,(H,28,34)(H,30,35)(H,36,37)/t18-/m0/s1.
What are the key properties of (1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 558.58 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methyl-1-[[7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-sulfanylidene-[1,2,4]oxadiazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 90706388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).