2-oxo-N-[4-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide

C19H19N5O3S2 — CID 75118812

IUPAC2-oxo-N-[4-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide
SMILESO=C(CCc1csc(NC(=O)C2C=CC=NC2=O)n1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C19H19N5O3S2/c25-15(23-19-22-13-5-1-2-6-14(13)29-19)8-7-11-10-28-18(21-11)24-17(27)12-4-3-9-20-16(12)26/h3-4,9-10,12H,1-2,5-8H2,(H,21,24,27)(H,22,23,25)
InChIKeyLBFNFCKLWSEXGL-UHFFFAOYSA-N
MW429.53 g/mol
LogP2.77
Rot. Bonds6

About 2-oxo-N-[4-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide

2-oxo-N-[4-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide (PubChem CID 75118812) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-oxo-N-[4-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[4-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide
PubChem CID75118812
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Name2-oxo-N-[4-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide
SMILESO=C(CCc1csc(NC(=O)C2C=CC=NC2=O)n1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C19H19N5O3S2/c25-15(23-19-22-13-5-1-2-6-14(13)29-19)8-7-11-10-28-18(21-11)24-17(27)12-4-3-9-20-16(12)26/h3-4,9-10,12H,1-2,5-8H2,(H,21,24,27)(H,22,23,25)
InChIKeyLBFNFCKLWSEXGL-UHFFFAOYSA-N
XLogP2.77
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-oxo-N-[4-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide with MolForge

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Related Compounds

N-[4-[3-(4-acetamidoanilino)-3-oxopropyl]-1,3-thiazol-2-yl]-2-oxo-3H-pyridine-3-carboxamide
CID 74526973
2-oxo-N-[4-[3-oxo-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide
CID 75120103
ethyl 1-[3-[2-[(2-oxo-3H-pyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]propanoyl]piperidine-4-carboxylate
CID 74526928
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(2-hydroxyphenyl)propanamide
CID 33039912
3-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 82034009
3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 5310254
3-(2,6-difluorophenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 55652063
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 25475323
3-cyclohexyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 3626009
3-pyridin-3-yl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 24611789
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-4-thiophen-2-ylbutanamide
CID 2998856
3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 141421085

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[4-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide?
The IUPAC name of 2-oxo-N-[4-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide (CID 75118812) is 2-oxo-N-[4-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide.
What is the SMILES notation for 2-oxo-N-[4-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide?
The canonical SMILES for 2-oxo-N-[4-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide is O=C(CCc1csc(NC(=O)C2C=CC=NC2=O)n1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 2-oxo-N-[4-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide?
The InChIKey is LBFNFCKLWSEXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c25-15(23-19-22-13-5-1-2-6-14(13)29-19)8-7-11-10-28-18(21-11)24-17(27)12-4-3-9-20-16(12)26/h3-4,9-10,12H,1-2,5-8H2,(H,21,24,27)(H,22,23,25).
What are the key properties of 2-oxo-N-[4-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide?
2-oxo-N-[4-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide has a molecular weight of 429.53 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[4-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]-1,3-thiazol-2-yl]-3H-pyridine-3-carboxamide is sourced from PubChem (CID 75118812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).