3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]thiophene-2-carboxylic acid

C28H29N3O4S — CID 23627898

IUPAC3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(-c4nc5cccnc5o4)cc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C28H29N3O4S/c1-16(2)31(27(32)20-8-6-17(3)7-9-20)22-15-23(36-24(22)28(33)34)18-10-12-19(13-11-18)25-30-21-5-4-14-29-26(21)35-25/h4-5,10-17,20H,6-9H2,1-3H3,(H,33,34)
InChIKeyMDBYDKRCEQKRHU-UHFFFAOYSA-N
MW503.62 g/mol
LogP6.88
Rot. Bonds6

About 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]thiophene-2-carboxylic acid (PubChem CID 23627898) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]thiophene-2-carboxylic acid
PubChem CID23627898
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(-c4nc5cccnc5o4)cc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C28H29N3O4S/c1-16(2)31(27(32)20-8-6-17(3)7-9-20)22-15-23(36-24(22)28(33)34)18-10-12-19(13-11-18)25-30-21-5-4-14-29-26(21)35-25/h4-5,10-17,20H,6-9H2,1-3H3,(H,33,34)
InChIKeyMDBYDKRCEQKRHU-UHFFFAOYSA-N
XLogP6.88
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]thiophene-2-carboxylic acid (CID 23627898) is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(-c4nc5cccnc5o4)cc3)sc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is MDBYDKRCEQKRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-16(2)31(27(32)20-8-6-17(3)7-9-20)22-15-23(36-24(22)28(33)34)18-10-12-19(13-11-18)25-30-21-5-4-14-29-26(21)35-25/h4-5,10-17,20H,6-9H2,1-3H3,(H,33,34).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 503.62 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 23627898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).