5-carbamoyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylic acid

C17H19Cl2N5O5S — CID 68560980

IUPAC5-carbamoyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCO[C@H]1CN(c2nc(C(=O)O)c(C(N)=O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C17H19Cl2N5O5S/c1-6-9(18)10(19)11(21-6)15(26)22-7-3-4-24(5-8(7)29-2)17-23-12(16(27)28)13(30-17)14(20)25/h7-8,21H,3-5H2,1-2H3,(H2,20,25)(H,22,26)(H,27,28)/t7-,8+/m1/s1
InChIKeyPFMLBVPPYCWNMM-SFYZADRCSA-N
MW476.34 g/mol
LogP1.91
Rot. Bonds6

About 5-carbamoyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylic acid

5-carbamoyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 68560980) has the molecular formula C17H19Cl2N5O5S and a molecular weight of 476.34 g/mol. Its IUPAC name is 5-carbamoyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-carbamoyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID68560980
Molecular FormulaC17H19Cl2N5O5S
Molecular Weight476.34 g/mol
Exact Mass475.05
IUPAC Name5-carbamoyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCO[C@H]1CN(c2nc(C(=O)O)c(C(N)=O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C17H19Cl2N5O5S/c1-6-9(18)10(19)11(21-6)15(26)22-7-3-4-24(5-8(7)29-2)17-23-12(16(27)28)13(30-17)14(20)25/h7-8,21H,3-5H2,1-2H3,(H2,20,25)(H,22,26)(H,27,28)/t7-,8+/m1/s1
InChIKeyPFMLBVPPYCWNMM-SFYZADRCSA-N
XLogP1.91
TPSA150.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.34
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-carbamoyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 68560980) is 5-carbamoyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-carbamoyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-carbamoyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylic acid is CO[C@H]1CN(c2nc(C(=O)O)c(C(N)=O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl.
What is the InChIKey of 5-carbamoyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PFMLBVPPYCWNMM-SFYZADRCSA-N. The full InChI is InChI=1S/C17H19Cl2N5O5S/c1-6-9(18)10(19)11(21-6)15(26)22-7-3-4-24(5-8(7)29-2)17-23-12(16(27)28)13(30-17)14(20)25/h7-8,21H,3-5H2,1-2H3,(H2,20,25)(H,22,26)(H,27,28)/t7-,8+/m1/s1.
What are the key properties of 5-carbamoyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
5-carbamoyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 476.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 68560980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).