4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyridine-2-carboxamide

C27H27N9O3S — CID 134308495

IUPAC4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyridine-2-carboxamide
SMILESO=C(Nc1csc(-c2nccn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2CCN3C(=O)OCC3C2)cn1
InChIInChI=1S/C27H27N9O3S/c37-25(31-23-14-40-26(32-23)24-28-5-6-35(24)17-3-4-17)19-9-21(34-12-20(30-15-34)16-1-2-16)22(10-29-19)33-7-8-36-18(11-33)13-39-27(36)38/h5-6,9-10,12,14-18H,1-4,7-8,11,13H2,(H,31,37)
InChIKeyKCTCHICLQCOCRI-UHFFFAOYSA-N
MW557.64 g/mol
LogP3.69
Rot. Bonds7

About 4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyridine-2-carboxamide

4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyridine-2-carboxamide (PubChem CID 134308495) has the molecular formula C27H27N9O3S and a molecular weight of 557.64 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-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-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyridine-2-carboxamide
PubChem CID134308495
Molecular FormulaC27H27N9O3S
Molecular Weight557.64 g/mol
Exact Mass557.20
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyridine-2-carboxamide
SMILESO=C(Nc1csc(-c2nccn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2CCN3C(=O)OCC3C2)cn1
InChIInChI=1S/C27H27N9O3S/c37-25(31-23-14-40-26(32-23)24-28-5-6-35(24)17-3-4-17)19-9-21(34-12-20(30-15-34)16-1-2-16)22(10-29-19)33-7-8-36-18(11-33)13-39-27(36)38/h5-6,9-10,12,14-18H,1-4,7-8,11,13H2,(H,31,37)
InChIKeyKCTCHICLQCOCRI-UHFFFAOYSA-N
XLogP3.69
TPSA123.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 53.69
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-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-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-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyridine-2-carboxamide (CID 134308495) is 4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-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-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-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-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyridine-2-carboxamide is O=C(Nc1csc(-c2nccn2C2CC2)n1)c1cc(-n2cnc(C3CC3)c2)c(N2CCN3C(=O)OCC3C2)cn1.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyridine-2-carboxamide?
The InChIKey is KCTCHICLQCOCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O3S/c37-25(31-23-14-40-26(32-23)24-28-5-6-35(24)17-3-4-17)19-9-21(34-12-20(30-15-34)16-1-2-16)22(10-29-19)33-7-8-36-18(11-33)13-39-27(36)38/h5-6,9-10,12,14-18H,1-4,7-8,11,13H2,(H,31,37).
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyridine-2-carboxamide?
4-(4-cyclopropylimidazol-1-yl)-N-[2-(1-cyclopropylimidazol-2-yl)-1,3-thiazol-4-yl]-5-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyridine-2-carboxamide has a molecular weight of 557.64 g/mol, XLogP of 3.69, 7 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-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyridine-2-carboxamide is sourced from PubChem (CID 134308495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).