N-[5-[6-chloro-5-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide

C19H27ClN6O3S2 — CID 87177013

IUPACN-[5-[6-chloro-5-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)CCCN3CCN(C)CC3)c2)s1
InChIInChI=1S/C19H27ClN6O3S2/c1-13-17(30-19(22-13)23-14(2)27)15-11-16(18(20)21-12-15)24-31(28,29)10-4-5-26-8-6-25(3)7-9-26/h11-12,24H,4-10H2,1-3H3,(H,22,23,27)
InChIKeySZKOYJHMRBCOER-UHFFFAOYSA-N
MW487.05 g/mol
LogP2.50
Rot. Bonds8

About N-[5-[6-chloro-5-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[6-chloro-5-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 87177013) has the molecular formula C19H27ClN6O3S2 and a molecular weight of 487.05 g/mol. Its IUPAC name is N-[5-[6-chloro-5-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[6-chloro-5-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID87177013
Molecular FormulaC19H27ClN6O3S2
Molecular Weight487.05 g/mol
Exact Mass486.13
IUPAC NameN-[5-[6-chloro-5-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)CCCN3CCN(C)CC3)c2)s1
InChIInChI=1S/C19H27ClN6O3S2/c1-13-17(30-19(22-13)23-14(2)27)15-11-16(18(20)21-12-15)24-31(28,29)10-4-5-26-8-6-25(3)7-9-26/h11-12,24H,4-10H2,1-3H3,(H,22,23,27)
InChIKeySZKOYJHMRBCOER-UHFFFAOYSA-N
XLogP2.50
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.05
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-chloro-5-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[6-chloro-5-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 87177013) is N-[5-[6-chloro-5-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[6-chloro-5-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[6-chloro-5-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)CCCN3CCN(C)CC3)c2)s1.
What is the InChIKey of N-[5-[6-chloro-5-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is SZKOYJHMRBCOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6O3S2/c1-13-17(30-19(22-13)23-14(2)27)15-11-16(18(20)21-12-15)24-31(28,29)10-4-5-26-8-6-25(3)7-9-26/h11-12,24H,4-10H2,1-3H3,(H,22,23,27).
What are the key properties of N-[5-[6-chloro-5-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[6-chloro-5-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 487.05 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-chloro-5-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 87177013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).