[3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium

C24H23N6O4S+ — CID 154668536

IUPAC[3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium
SMILESCOCC(NC(=O)c1ccn([N+](C)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIInChI=1S/C24H22N6O4S/c1-29(33)30-11-8-19(13-30)22(31)26-20(14-34-2)23(32)28-24-27-21(15-35-24)18-5-3-4-17(12-18)16-6-9-25-10-7-16/h3-13,15,20H,14H2,1-2H3,(H-,26,27,28,31,32)/p+1
InChIKeyPXAGXFLRIWLVDQ-UHFFFAOYSA-O
MW491.55 g/mol
LogP3.23
Rot. Bonds9

About [3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium

[3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium (PubChem CID 154668536) has the molecular formula C24H23N6O4S+ and a molecular weight of 491.55 g/mol. Its IUPAC name is [3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium.

Molecular Properties

Compound Name[3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium
PubChem CID154668536
Molecular FormulaC24H23N6O4S+
Molecular Weight491.55 g/mol
Exact Mass491.15
IUPAC Name[3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium
SMILESCOCC(NC(=O)c1ccn([N+](C)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1
InChIInChI=1S/C24H22N6O4S/c1-29(33)30-11-8-19(13-30)22(31)26-20(14-34-2)23(32)28-24-27-21(15-35-24)18-5-3-4-17(12-18)16-6-9-25-10-7-16/h3-13,15,20H,14H2,1-2H3,(H-,26,27,28,31,32)/p+1
InChIKeyPXAGXFLRIWLVDQ-UHFFFAOYSA-O
XLogP3.23
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium with MolForge

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Related Compounds

CID 154669490
CID 154669490
1-methyl-N-[4-methyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]pyrrole-3-carboxamide
CID 155036882
1-methyl-N-[1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide
CID 154667976
N-[(2R)-3-methoxy-1-[[4-[3-(2-methoxy-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]-1-methylsulfinylpyrrole-3-carboxamide
CID 154667674
N-[(2S)-1-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154667863
N-[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl]-1-methylsulfonylpyrrole-3-carboxamide
CID 154667613
CID 154668096
CID 154668096
1-tert-butyl-N-[(2S)-1-[[4-[3-[(6E,8Z)-4,5-dihydro-3H-azonin-7-yl]phenyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrrole-3-carboxamide
CID 154669359
CID 154669441
CID 154669441
[4,4-dimethyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamic acid
CID 155026568
2-amino-4-methyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 155026660
(2S)-2-amino-4-methyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 154668589

Frequently Asked Questions

What is the IUPAC name of [3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium?
The IUPAC name of [3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium (CID 154668536) is [3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium.
What is the SMILES notation for [3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium?
The canonical SMILES for [3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium is COCC(NC(=O)c1ccn([N+](C)=O)c1)C(=O)Nc1nc(-c2cccc(-c3ccncc3)c2)cs1.
What is the InChIKey of [3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium?
The InChIKey is PXAGXFLRIWLVDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N6O4S/c1-29(33)30-11-8-19(13-30)22(31)26-20(14-34-2)23(32)28-24-27-21(15-35-24)18-5-3-4-17(12-18)16-6-9-25-10-7-16/h3-13,15,20H,14H2,1-2H3,(H-,26,27,28,31,32)/p+1.
What are the key properties of [3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium?
[3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium has a molecular weight of 491.55 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-methoxy-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]carbamoyl]pyrrol-1-yl]-methyl-oxoazanium is sourced from PubChem (CID 154668536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).