N-[4-[4-(4-chlorobenzoyl)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide

C26H25ClN4O3S2 — CID 155310625

IUPACN-[4-[4-(4-chlorobenzoyl)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1cc2sc(NCCO)nc2s1
InChIInChI=1S/C26H25ClN4O3S2/c27-18-3-1-16(2-4-18)23(33)17-9-12-31(13-10-17)20-7-5-19(6-8-20)29-24(34)21-15-22-25(35-21)30-26(36-22)28-11-14-32/h1-8,15,17,32H,9-14H2,(H,28,30)(H,29,34)
InChIKeyJWMNEXLOBKKJSI-UHFFFAOYSA-N
MW541.10 g/mol
LogP5.77
Rot. Bonds8

About N-[4-[4-(4-chlorobenzoyl)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide

N-[4-[4-(4-chlorobenzoyl)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 155310625) has the molecular formula C26H25ClN4O3S2 and a molecular weight of 541.10 g/mol. Its IUPAC name is N-[4-[4-(4-chlorobenzoyl)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-chlorobenzoyl)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide
PubChem CID155310625
Molecular FormulaC26H25ClN4O3S2
Molecular Weight541.10 g/mol
Exact Mass540.11
IUPAC NameN-[4-[4-(4-chlorobenzoyl)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1cc2sc(NCCO)nc2s1
InChIInChI=1S/C26H25ClN4O3S2/c27-18-3-1-16(2-4-18)23(33)17-9-12-31(13-10-17)20-7-5-19(6-8-20)29-24(34)21-15-22-25(35-21)30-26(36-22)28-11-14-32/h1-8,15,17,32H,9-14H2,(H,28,30)(H,29,34)
InChIKeyJWMNEXLOBKKJSI-UHFFFAOYSA-N
XLogP5.77
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.10
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-chlorobenzoyl)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of N-[4-[4-(4-chlorobenzoyl)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide (CID 155310625) is N-[4-[4-(4-chlorobenzoyl)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(4-chlorobenzoyl)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(4-chlorobenzoyl)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide is O=C(Nc1ccc(N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1cc2sc(NCCO)nc2s1.
What is the InChIKey of N-[4-[4-(4-chlorobenzoyl)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is JWMNEXLOBKKJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3S2/c27-18-3-1-16(2-4-18)23(33)17-9-12-31(13-10-17)20-7-5-19(6-8-20)29-24(34)21-15-22-25(35-21)30-26(36-22)28-11-14-32/h1-8,15,17,32H,9-14H2,(H,28,30)(H,29,34).
What are the key properties of N-[4-[4-(4-chlorobenzoyl)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide?
N-[4-[4-(4-chlorobenzoyl)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 541.10 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-chlorobenzoyl)piperidin-1-yl]phenyl]-2-(2-hydroxyethylamino)thieno[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 155310625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).