N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide

C24H30ClN7OS — CID 142680242

IUPACN-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide
SMILESCN1CCN(CCCN2CC2C(=O)Nc2nc3ccc(N(C)c4ccc(Cl)cc4)nc3s2)CC1
InChIInChI=1S/C24H30ClN7OS/c1-29-12-14-31(15-13-29)10-3-11-32-16-20(32)22(33)28-24-26-19-8-9-21(27-23(19)34-24)30(2)18-6-4-17(25)5-7-18/h4-9,20H,3,10-16H2,1-2H3,(H,26,28,33)
InChIKeyOHBJZLCEGZCIAI-UHFFFAOYSA-N
MW500.07 g/mol
LogP3.37
Rot. Bonds8

About N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide

N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide (PubChem CID 142680242) has the molecular formula C24H30ClN7OS and a molecular weight of 500.07 g/mol. Its IUPAC name is N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide
PubChem CID142680242
Molecular FormulaC24H30ClN7OS
Molecular Weight500.07 g/mol
Exact Mass499.19
IUPAC NameN-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide
SMILESCN1CCN(CCCN2CC2C(=O)Nc2nc3ccc(N(C)c4ccc(Cl)cc4)nc3s2)CC1
InChIInChI=1S/C24H30ClN7OS/c1-29-12-14-31(15-13-29)10-3-11-32-16-20(32)22(33)28-24-26-19-8-9-21(27-23(19)34-24)30(2)18-6-4-17(25)5-7-18/h4-9,20H,3,10-16H2,1-2H3,(H,26,28,33)
InChIKeyOHBJZLCEGZCIAI-UHFFFAOYSA-N
XLogP3.37
TPSA67.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.07
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide?
The IUPAC name of N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide (CID 142680242) is N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide.
What is the SMILES notation for N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide?
The canonical SMILES for N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide is CN1CCN(CCCN2CC2C(=O)Nc2nc3ccc(N(C)c4ccc(Cl)cc4)nc3s2)CC1.
What is the InChIKey of N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide?
The InChIKey is OHBJZLCEGZCIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7OS/c1-29-12-14-31(15-13-29)10-3-11-32-16-20(32)22(33)28-24-26-19-8-9-21(27-23(19)34-24)30(2)18-6-4-17(25)5-7-18/h4-9,20H,3,10-16H2,1-2H3,(H,26,28,33).
What are the key properties of N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide?
N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide has a molecular weight of 500.07 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chloro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]aziridine-2-carboxamide is sourced from PubChem (CID 142680242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).