4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-morpholin-4-ylazetidin-1-yl)pyridine-2-carboxamide

C28H31N9O2S — CID 134308490

IUPAC4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-morpholin-4-ylazetidin-1-yl)pyridine-2-carboxamide
SMILESO=C(Nc1csc(-c2nccn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2CC(N3CCOCC3)C2)cn1
InChIInChI=1S/C28H31N9O2S/c38-27(32-25-16-40-28(33-25)26-29-5-6-37(26)19-3-4-19)21-11-23(36-15-22(31-17-36)18-1-2-18)24(12-30-21)35-13-20(14-35)34-7-9-39-10-8-34/h5-6,11-12,15-20H,1-4,7-10,13-14H2,(H,32,38)
InChIKeyGDUNNTNHLIVHOO-UHFFFAOYSA-N
MW557.68 g/mol
LogP3.57
Rot. Bonds8

About 4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-morpholin-4-ylazetidin-1-yl)pyridine-2-carboxamide

4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-morpholin-4-ylazetidin-1-yl)pyridine-2-carboxamide (PubChem CID 134308490) has the molecular formula C28H31N9O2S and a molecular weight of 557.68 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-morpholin-4-ylazetidin-1-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-morpholin-4-ylazetidin-1-yl)pyridine-2-carboxamide
PubChem CID134308490
Molecular FormulaC28H31N9O2S
Molecular Weight557.68 g/mol
Exact Mass557.23
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-morpholin-4-ylazetidin-1-yl)pyridine-2-carboxamide
SMILESO=C(Nc1csc(-c2nccn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2CC(N3CCOCC3)C2)cn1
InChIInChI=1S/C28H31N9O2S/c38-27(32-25-16-40-28(33-25)26-29-5-6-37(26)19-3-4-19)21-11-23(36-15-22(31-17-36)18-1-2-18)24(12-30-21)35-13-20(14-35)34-7-9-39-10-8-34/h5-6,11-12,15-20H,1-4,7-10,13-14H2,(H,32,38)
InChIKeyGDUNNTNHLIVHOO-UHFFFAOYSA-N
XLogP3.57
TPSA106.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-morpholin-4-ylazetidin-1-yl)pyridine-2-carboxamide?
The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-morpholin-4-ylazetidin-1-yl)pyridine-2-carboxamide (CID 134308490) is 4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-morpholin-4-ylazetidin-1-yl)pyridine-2-carboxamide.
What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-morpholin-4-ylazetidin-1-yl)pyridine-2-carboxamide?
The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-morpholin-4-ylazetidin-1-yl)pyridine-2-carboxamide is O=C(Nc1csc(-c2nccn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2CC(N3CCOCC3)C2)cn1.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-morpholin-4-ylazetidin-1-yl)pyridine-2-carboxamide?
The InChIKey is GDUNNTNHLIVHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O2S/c38-27(32-25-16-40-28(33-25)26-29-5-6-37(26)19-3-4-19)21-11-23(36-15-22(31-17-36)18-1-2-18)24(12-30-21)35-13-20(14-35)34-7-9-39-10-8-34/h5-6,11-12,15-20H,1-4,7-10,13-14H2,(H,32,38).
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-morpholin-4-ylazetidin-1-yl)pyridine-2-carboxamide?
4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-morpholin-4-ylazetidin-1-yl)pyridine-2-carboxamide has a molecular weight of 557.68 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-morpholin-4-ylazetidin-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 134308490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).