2-[(3R,4S)-4-[(4,5-dibromo-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid

C14H15Br2N5O4S — CID 140558171

IUPAC2-[(3R,4S)-4-[(4,5-dibromo-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCO[C@@H]1CN(c2ncc(C(=O)O)s2)CC[C@@H]1NC(=O)c1nc(Br)c(Br)[nH]1
InChIInChI=1S/C14H15Br2N5O4S/c1-25-7-5-21(14-17-4-8(26-14)13(23)24)3-2-6(7)18-12(22)11-19-9(15)10(16)20-11/h4,6-7H,2-3,5H2,1H3,(H,18,22)(H,19,20)(H,23,24)/t6-,7+/m0/s1
InChIKeyKWJFMJJQFHSXBL-NKWVEPMBSA-N
MW509.18 g/mol
LogP2.11
Rot. Bonds5

About 2-[(3R,4S)-4-[(4,5-dibromo-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[(3R,4S)-4-[(4,5-dibromo-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 140558171) has the molecular formula C14H15Br2N5O4S and a molecular weight of 509.18 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[(4,5-dibromo-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,4S)-4-[(4,5-dibromo-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID140558171
Molecular FormulaC14H15Br2N5O4S
Molecular Weight509.18 g/mol
Exact Mass506.92
IUPAC Name2-[(3R,4S)-4-[(4,5-dibromo-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCO[C@@H]1CN(c2ncc(C(=O)O)s2)CC[C@@H]1NC(=O)c1nc(Br)c(Br)[nH]1
InChIInChI=1S/C14H15Br2N5O4S/c1-25-7-5-21(14-17-4-8(26-14)13(23)24)3-2-6(7)18-12(22)11-19-9(15)10(16)20-11/h4,6-7H,2-3,5H2,1H3,(H,18,22)(H,19,20)(H,23,24)/t6-,7+/m0/s1
InChIKeyKWJFMJJQFHSXBL-NKWVEPMBSA-N
XLogP2.11
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.18
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-[(4,5-dibromo-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3R,4S)-4-[(4,5-dibromo-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 140558171) is 2-[(3R,4S)-4-[(4,5-dibromo-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R,4S)-4-[(4,5-dibromo-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3R,4S)-4-[(4,5-dibromo-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is CO[C@@H]1CN(c2ncc(C(=O)O)s2)CC[C@@H]1NC(=O)c1nc(Br)c(Br)[nH]1.
What is the InChIKey of 2-[(3R,4S)-4-[(4,5-dibromo-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is KWJFMJJQFHSXBL-NKWVEPMBSA-N. The full InChI is InChI=1S/C14H15Br2N5O4S/c1-25-7-5-21(14-17-4-8(26-14)13(23)24)3-2-6(7)18-12(22)11-19-9(15)10(16)20-11/h4,6-7H,2-3,5H2,1H3,(H,18,22)(H,19,20)(H,23,24)/t6-,7+/m0/s1.
What are the key properties of 2-[(3R,4S)-4-[(4,5-dibromo-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[(3R,4S)-4-[(4,5-dibromo-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 509.18 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-[(4,5-dibromo-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 140558171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).