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

C19H20Cl2N6O4S2 — CID 25223619

IUPAC4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3csc(N)n3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C19H20Cl2N6O4S2/c1-7-11(20)12(21)14(23-7)16(28)24-8-3-4-27(5-10(8)31-2)19-26-13(15(33-19)17(29)30)9-6-32-18(22)25-9/h6,8,10,23H,3-5H2,1-2H3,(H2,22,25)(H,24,28)(H,29,30)/t8-,10+/m1/s1
InChIKeyYMDXCIDXUGLKPA-SCZZXKLOSA-N
MW531.45 g/mol
LogP3.51
Rot. Bonds6

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

4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 25223619) has the molecular formula C19H20Cl2N6O4S2 and a molecular weight of 531.45 g/mol. Its IUPAC name is 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID25223619
Molecular FormulaC19H20Cl2N6O4S2
Molecular Weight531.45 g/mol
Exact Mass530.04
IUPAC Name4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3csc(N)n3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
InChIInChI=1S/C19H20Cl2N6O4S2/c1-7-11(20)12(21)14(23-7)16(28)24-8-3-4-27(5-10(8)31-2)19-26-13(15(33-19)17(29)30)9-6-32-18(22)25-9/h6,8,10,23H,3-5H2,1-2H3,(H2,22,25)(H,24,28)(H,29,30)/t8-,10+/m1/s1
InChIKeyYMDXCIDXUGLKPA-SCZZXKLOSA-N
XLogP3.51
TPSA146.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.45
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 25223619) is 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is CO[C@H]1CN(c2nc(-c3csc(N)n3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl.
What is the InChIKey of 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is YMDXCIDXUGLKPA-SCZZXKLOSA-N. The full InChI is InChI=1S/C19H20Cl2N6O4S2/c1-7-11(20)12(21)14(23-7)16(28)24-8-3-4-27(5-10(8)31-2)19-26-13(15(33-19)17(29)30)9-6-32-18(22)25-9/h6,8,10,23H,3-5H2,1-2H3,(H2,22,25)(H,24,28)(H,29,30)/t8-,10+/m1/s1.
What are the key properties of 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 531.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25223619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).