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

C18H21Cl2N5O5S — CID 11995991

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methylcarbamoyl)-1,3-thiazole-5-carboxylic acid
SMILESCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIInChI=1S/C18H21Cl2N5O5S/c1-7-10(19)11(20)12(22-7)16(27)23-8-4-5-25(6-9(8)30-3)18-24-13(15(26)21-2)14(31-18)17(28)29/h8-9,22H,4-6H2,1-3H3,(H,21,26)(H,23,27)(H,28,29)/t8-,9+/m1/s1
InChIKeyUCOIDXSDRFCYNR-BDAKNGLRSA-N
MW490.37 g/mol
LogP2.17
Rot. Bonds6

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methylcarbamoyl)-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-(methylcarbamoyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 11995991) has the molecular formula C18H21Cl2N5O5S and a molecular weight of 490.37 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-(methylcarbamoyl)-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-(methylcarbamoyl)-1,3-thiazole-5-carboxylic acid
PubChem CID11995991
Molecular FormulaC18H21Cl2N5O5S
Molecular Weight490.37 g/mol
Exact Mass489.06
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methylcarbamoyl)-1,3-thiazole-5-carboxylic acid
SMILESCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIInChI=1S/C18H21Cl2N5O5S/c1-7-10(19)11(20)12(22-7)16(27)23-8-4-5-25(6-9(8)30-3)18-24-13(15(26)21-2)14(31-18)17(28)29/h8-9,22H,4-6H2,1-3H3,(H,21,26)(H,23,27)(H,28,29)/t8-,9+/m1/s1
InChIKeyUCOIDXSDRFCYNR-BDAKNGLRSA-N
XLogP2.17
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 52.17
H-Bond Donors ≤ 54
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-(methylcarbamoyl)-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-(methylcarbamoyl)-1,3-thiazole-5-carboxylic acid (CID 11995991) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methylcarbamoyl)-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-(methylcarbamoyl)-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-(methylcarbamoyl)-1,3-thiazole-5-carboxylic acid is CNC(=O)c1nc(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-(methylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is UCOIDXSDRFCYNR-BDAKNGLRSA-N. The full InChI is InChI=1S/C18H21Cl2N5O5S/c1-7-10(19)11(20)12(22-7)16(27)23-8-4-5-25(6-9(8)30-3)18-24-13(15(26)21-2)14(31-18)17(28)29/h8-9,22H,4-6H2,1-3H3,(H,21,26)(H,23,27)(H,28,29)/t8-,9+/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-(methylcarbamoyl)-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-(methylcarbamoyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 490.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 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-(methylcarbamoyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 11995991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).