N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-iodoethyl)-1,3-thiazole-4-carboxamide

C14H14IN3OS — CID 129067309

IUPACN-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-iodoethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCc2cccnc21)c1csc(CCI)n1
InChIInChI=1S/C14H14IN3OS/c15-6-5-12-17-11(8-20-12)14(19)18-10-4-3-9-2-1-7-16-13(9)10/h1-2,7-8,10H,3-6H2,(H,18,19)
InChIKeyXMUKQSAINHTVCA-UHFFFAOYSA-N
MW399.26 g/mol
LogP2.93
Rot. Bonds4

About N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-iodoethyl)-1,3-thiazole-4-carboxamide

N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-iodoethyl)-1,3-thiazole-4-carboxamide (PubChem CID 129067309) has the molecular formula C14H14IN3OS and a molecular weight of 399.26 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-iodoethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-iodoethyl)-1,3-thiazole-4-carboxamide
PubChem CID129067309
Molecular FormulaC14H14IN3OS
Molecular Weight399.26 g/mol
Exact Mass398.99
IUPAC NameN-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-iodoethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCc2cccnc21)c1csc(CCI)n1
InChIInChI=1S/C14H14IN3OS/c15-6-5-12-17-11(8-20-12)14(19)18-10-4-3-9-2-1-7-16-13(9)10/h1-2,7-8,10H,3-6H2,(H,18,19)
InChIKeyXMUKQSAINHTVCA-UHFFFAOYSA-N
XLogP2.93
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethyl)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-1,3-thiazole-4-carboxamide
CID 129052515
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052536
N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)butanamide
CID 170583156
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-3-(2-fluoroethyl)urea
CID 25052272
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-ethynyl-1,3-thiazole-4-carboxamide
CID 169223095
2-(2-aminoethyl)-N-(1-pyridin-2-ylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 120643504
N-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]propanamide
CID 165447452
2-(2-aminoethyl)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-4-carboxamide
CID 107221881
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide
CID 95294639
N-(1-methylpiperidin-4-yl)-2-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 56783188
N-[(3R)-2-oxoazepan-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
CID 97152900
N-[4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)phenyl]acetamide
CID 102772462

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-iodoethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-iodoethyl)-1,3-thiazole-4-carboxamide (CID 129067309) is N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-iodoethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-iodoethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-iodoethyl)-1,3-thiazole-4-carboxamide is O=C(NC1CCc2cccnc21)c1csc(CCI)n1.
What is the InChIKey of N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-iodoethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XMUKQSAINHTVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3OS/c15-6-5-12-17-11(8-20-12)14(19)18-10-4-3-9-2-1-7-16-13(9)10/h1-2,7-8,10H,3-6H2,(H,18,19).
What are the key properties of N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-iodoethyl)-1,3-thiazole-4-carboxamide?
N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-iodoethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 399.26 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2-(2-iodoethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129067309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).