N-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide

C16H19N5O2S — CID 124755372

IUPACN-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CC(c2cc(N3CC[C@H](O)C3)ncn2)C1)c1cscn1
InChIInChI=1S/C16H19N5O2S/c22-12-1-2-21(6-12)15-5-13(17-8-18-15)10-3-11(4-10)20-16(23)14-7-24-9-19-14/h5,7-12,22H,1-4,6H2,(H,20,23)/t10?,11?,12-/m0/s1
InChIKeyQFJDWYQPMQQFLC-MCIGGMRASA-N
MW345.43 g/mol
LogP1.18
Rot. Bonds4

About N-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide

N-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide (PubChem CID 124755372) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is N-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide
PubChem CID124755372
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC NameN-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CC(c2cc(N3CC[C@H](O)C3)ncn2)C1)c1cscn1
InChIInChI=1S/C16H19N5O2S/c22-12-1-2-21(6-12)15-5-13(17-8-18-15)10-3-11(4-10)20-16(23)14-7-24-9-19-14/h5,7-12,22H,1-4,6H2,(H,20,23)/t10?,11?,12-/m0/s1
InChIKeyQFJDWYQPMQQFLC-MCIGGMRASA-N
XLogP1.18
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide (CID 124755372) is N-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide is O=C(NC1CC(c2cc(N3CC[C@H](O)C3)ncn2)C1)c1cscn1.
What is the InChIKey of N-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QFJDWYQPMQQFLC-MCIGGMRASA-N. The full InChI is InChI=1S/C16H19N5O2S/c22-12-1-2-21(6-12)15-5-13(17-8-18-15)10-3-11(4-10)20-16(23)14-7-24-9-19-14/h5,7-12,22H,1-4,6H2,(H,20,23)/t10?,11?,12-/m0/s1.
What are the key properties of N-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide?
N-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide has a molecular weight of 345.43 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-4-yl]cyclobutyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 124755372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).