N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide

C25H28N4O3S — CID 91668947

IUPACN-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cncs1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C25H28N4O3S/c1-17(28-25(30)23-13-26-16-33-23)19-4-6-21(7-5-19)32-22-9-11-29(14-22)20-8-10-27-24(12-20)31-15-18-2-3-18/h4-8,10,12-13,16-18,22H,2-3,9,11,14-15H2,1H3,(H,28,30)/t17-,22+/m0/s1
InChIKeyIZJWXETYIPAKEI-HTAPYJJXSA-N
MW464.59 g/mol
LogP4.48
Rot. Bonds9

About N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide

N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 91668947) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID91668947
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cncs1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C25H28N4O3S/c1-17(28-25(30)23-13-26-16-33-23)19-4-6-21(7-5-19)32-22-9-11-29(14-22)20-8-10-27-24(12-20)31-15-18-2-3-18/h4-8,10,12-13,16-18,22H,2-3,9,11,14-15H2,1H3,(H,28,30)/t17-,22+/m0/s1
InChIKeyIZJWXETYIPAKEI-HTAPYJJXSA-N
XLogP4.48
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide (CID 91668947) is N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is C[C@H](NC(=O)c1cncs1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is IZJWXETYIPAKEI-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-17(28-25(30)23-13-26-16-33-23)19-4-6-21(7-5-19)32-22-9-11-29(14-22)20-8-10-27-24(12-20)31-15-18-2-3-18/h4-8,10,12-13,16-18,22H,2-3,9,11,14-15H2,1H3,(H,28,30)/t17-,22+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91668947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).