N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide

C25H25N5O4S2 — CID 134517723

IUPACN-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccnc4)s3)c(C)cc2OC)CC1
InChIInChI=1S/C25H25N5O4S2/c1-4-21(31)29-8-10-30(11-9-29)24(33)18-13-20(16(2)12-19(18)34-3)35-22-15-27-25(36-22)28-23(32)17-6-5-7-26-14-17/h4-7,12-15H,1,8-11H2,2-3H3,(H,27,28,32)
InChIKeyDEIVZTMEKYQXQT-UHFFFAOYSA-N
MW523.64 g/mol
LogP3.73
Rot. Bonds7

About N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide

N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide (PubChem CID 134517723) has the molecular formula C25H25N5O4S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide
PubChem CID134517723
Molecular FormulaC25H25N5O4S2
Molecular Weight523.64 g/mol
Exact Mass523.13
IUPAC NameN-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccnc4)s3)c(C)cc2OC)CC1
InChIInChI=1S/C25H25N5O4S2/c1-4-21(31)29-8-10-30(11-9-29)24(33)18-13-20(16(2)12-19(18)34-3)35-22-15-27-25(36-22)28-23(32)17-6-5-7-26-14-17/h4-7,12-15H,1,8-11H2,2-3H3,(H,27,28,32)
InChIKeyDEIVZTMEKYQXQT-UHFFFAOYSA-N
XLogP3.73
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide (CID 134517723) is N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccnc4)s3)c(C)cc2OC)CC1.
What is the InChIKey of N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide?
The InChIKey is DEIVZTMEKYQXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S2/c1-4-21(31)29-8-10-30(11-9-29)24(33)18-13-20(16(2)12-19(18)34-3)35-22-15-27-25(36-22)28-23(32)17-6-5-7-26-14-17/h4-7,12-15H,1,8-11H2,2-3H3,(H,27,28,32).
What are the key properties of N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide?
N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134517723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).