N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide

C22H21N5OS — CID 90192076

IUPACN-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1cn2cccc2c(N2CC[C@H](NC(=O)c3csc(-c4ccccc4)n3)C2)n1
InChIInChI=1S/C22H21N5OS/c1-15-12-26-10-5-8-19(26)20(23-15)27-11-9-17(13-27)24-21(28)18-14-29-22(25-18)16-6-3-2-4-7-16/h2-8,10,12,14,17H,9,11,13H2,1H3,(H,24,28)/t17-/m0/s1
InChIKeyPRWGOTPYELKJKQ-KRWDZBQOSA-N
MW403.51 g/mol
LogP3.77
Rot. Bonds4

About N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide

N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 90192076) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID90192076
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC NameN-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1cn2cccc2c(N2CC[C@H](NC(=O)c3csc(-c4ccccc4)n3)C2)n1
InChIInChI=1S/C22H21N5OS/c1-15-12-26-10-5-8-19(26)20(23-15)27-11-9-17(13-27)24-21(28)18-14-29-22(25-18)16-6-3-2-4-7-16/h2-8,10,12,14,17H,9,11,13H2,1H3,(H,24,28)/t17-/m0/s1
InChIKeyPRWGOTPYELKJKQ-KRWDZBQOSA-N
XLogP3.77
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide (CID 90192076) is N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide is Cc1cn2cccc2c(N2CC[C@H](NC(=O)c3csc(-c4ccccc4)n3)C2)n1.
What is the InChIKey of N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is PRWGOTPYELKJKQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-15-12-26-10-5-8-19(26)20(23-15)27-11-9-17(13-27)24-21(28)18-14-29-22(25-18)16-6-3-2-4-7-16/h2-8,10,12,14,17H,9,11,13H2,1H3,(H,24,28)/t17-/m0/s1.
What are the key properties of N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide?
N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90192076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).