methyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate

C19H25ClN4O5S2 — CID 70868838

IUPACmethyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3C)C(CS(C)(=O)=O)C2)s1
InChIInChI=1S/C19H25ClN4O5S2/c1-10-15(20)11(2)22-16(10)17(25)23-13-5-6-24(8-12(13)9-31(4,27)28)19-21-7-14(30-19)18(26)29-3/h7,12-13,22H,5-6,8-9H2,1-4H3,(H,23,25)
InChIKeyULDSITJGPCFDCJ-UHFFFAOYSA-N
MW489.02 g/mol
LogP2.20
Rot. Bonds6

About methyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate

methyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 70868838) has the molecular formula C19H25ClN4O5S2 and a molecular weight of 489.02 g/mol. Its IUPAC name is methyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID70868838
Molecular FormulaC19H25ClN4O5S2
Molecular Weight489.02 g/mol
Exact Mass488.10
IUPAC Namemethyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3C)C(CS(C)(=O)=O)C2)s1
InChIInChI=1S/C19H25ClN4O5S2/c1-10-15(20)11(2)22-16(10)17(25)23-13-5-6-24(8-12(13)9-31(4,27)28)19-21-7-14(30-19)18(26)29-3/h7,12-13,22H,5-6,8-9H2,1-4H3,(H,23,25)
InChIKeyULDSITJGPCFDCJ-UHFFFAOYSA-N
XLogP2.20
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[4-[[4-chloro-3-(iodomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 89441292
methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 91534205
methyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 59406829
methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 91402459
methyl 2-[(3R,4S)-3-azido-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 131739905
2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 86643333
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 68519587
methyl 2-[3-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]azetidin-1-yl]-1,3-thiazole-5-carboxylate
CID 11846546
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 11718729
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(triazol-1-yl)piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide
CID 86647386
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-N-methoxy-N-methyl-1,3-thiazole-5-carboxamide
CID 59406887
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 11463807

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 70868838) is methyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3C)C(CS(C)(=O)=O)C2)s1.
What is the InChIKey of methyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is ULDSITJGPCFDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O5S2/c1-10-15(20)11(2)22-16(10)17(25)23-13-5-6-24(8-12(13)9-31(4,27)28)19-21-7-14(30-19)18(26)29-3/h7,12-13,22H,5-6,8-9H2,1-4H3,(H,23,25).
What are the key properties of methyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 489.02 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 70868838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).