1-methylsulfonyl-N-[(2S)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide

C23H21N5O4S2 — CID 154667769

IUPAC1-methylsulfonyl-N-[(2S)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide
SMILESC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIInChI=1S/C23H21N5O4S2/c1-15(25-22(30)19-8-11-28(13-19)34(2,31)32)21(29)27-23-26-20(14-33-23)18-5-3-4-17(12-18)16-6-9-24-10-7-16/h3-15H,1-2H3,(H,25,30)(H,26,27,29)/t15-/m0/s1
InChIKeyXSFAUMRRTNCAAY-HNNXBMFYSA-N
MW495.59 g/mol
LogP3.24
Rot. Bonds7

About 1-methylsulfonyl-N-[(2S)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide

1-methylsulfonyl-N-[(2S)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide (PubChem CID 154667769) has the molecular formula C23H21N5O4S2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[(2S)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[(2S)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide
PubChem CID154667769
Molecular FormulaC23H21N5O4S2
Molecular Weight495.59 g/mol
Exact Mass495.10
IUPAC Name1-methylsulfonyl-N-[(2S)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide
SMILESC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIInChI=1S/C23H21N5O4S2/c1-15(25-22(30)19-8-11-28(13-19)34(2,31)32)21(29)27-23-26-20(14-33-23)18-5-3-4-17(12-18)16-6-9-24-10-7-16/h3-15H,1-2H3,(H,25,30)(H,26,27,29)/t15-/m0/s1
InChIKeyXSFAUMRRTNCAAY-HNNXBMFYSA-N
XLogP3.24
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[(2S)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[(2S)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide (CID 154667769) is 1-methylsulfonyl-N-[(2S)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[(2S)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[(2S)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide is C[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1.
What is the InChIKey of 1-methylsulfonyl-N-[(2S)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide?
The InChIKey is XSFAUMRRTNCAAY-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21N5O4S2/c1-15(25-22(30)19-8-11-28(13-19)34(2,31)32)21(29)27-23-26-20(14-33-23)18-5-3-4-17(12-18)16-6-9-24-10-7-16/h3-15H,1-2H3,(H,25,30)(H,26,27,29)/t15-/m0/s1.
What are the key properties of 1-methylsulfonyl-N-[(2S)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide?
1-methylsulfonyl-N-[(2S)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide has a molecular weight of 495.59 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[(2S)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 154667769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).