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

C18H22Cl2N4O5S — CID 68517356

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIInChI=1S/C18H22Cl2N4O5S/c1-8-12(19)13(20)14(21-8)16(25)22-9-4-5-24(6-11(9)29-3)18-23-10(7-28-2)15(30-18)17(26)27/h9,11,21H,4-7H2,1-3H3,(H,22,25)(H,26,27)/t9-,11+/m1/s1
InChIKeyHXYNCTPULUXOER-KOLCDFICSA-N
MW477.37 g/mol
LogP2.95
Rot. Bonds7

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

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 68517356) has the molecular formula C18H22Cl2N4O5S and a molecular weight of 477.37 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID68517356
Molecular FormulaC18H22Cl2N4O5S
Molecular Weight477.37 g/mol
Exact Mass476.07
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIInChI=1S/C18H22Cl2N4O5S/c1-8-12(19)13(20)14(21-8)16(25)22-9-4-5-24(6-11(9)29-3)18-23-10(7-28-2)15(30-18)17(26)27/h9,11,21H,4-7H2,1-3H3,(H,22,25)(H,26,27)/t9-,11+/m1/s1
InChIKeyHXYNCTPULUXOER-KOLCDFICSA-N
XLogP2.95
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 68517356) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is COCc1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O.
What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is HXYNCTPULUXOER-KOLCDFICSA-N. The full InChI is InChI=1S/C18H22Cl2N4O5S/c1-8-12(19)13(20)14(21-8)16(25)22-9-4-5-24(6-11(9)29-3)18-23-10(7-28-2)15(30-18)17(26)27/h9,11,21H,4-7H2,1-3H3,(H,22,25)(H,26,27)/t9-,11+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 477.37 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 68517356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).