2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C18H25ClN6O3S — CID 70848011

IUPAC2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(C(=O)O)s3)C[C@H]2N(C)C)nc1Cl
InChIInChI=1S/C18H25ClN6O3S/c1-5-10-14(19)23-15(21-10)16(26)22-11-6-7-25(8-12(11)24(3)4)18-20-9(2)13(29-18)17(27)28/h11-12H,5-8H2,1-4H3,(H,21,23)(H,22,26)(H,27,28)/t11-,12-/m1/s1
InChIKeyYMPVMDQRVMSDKV-VXGBXAGGSA-N
MW440.96 g/mol
LogP2.03
Rot. Bonds6

About 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 70848011) has the molecular formula C18H25ClN6O3S and a molecular weight of 440.96 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID70848011
Molecular FormulaC18H25ClN6O3S
Molecular Weight440.96 g/mol
Exact Mass440.14
IUPAC Name2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(C(=O)O)s3)C[C@H]2N(C)C)nc1Cl
InChIInChI=1S/C18H25ClN6O3S/c1-5-10-14(19)23-15(21-10)16(26)22-11-6-7-25(8-12(11)24(3)4)18-20-9(2)13(29-18)17(27)28/h11-12H,5-8H2,1-4H3,(H,21,23)(H,22,26)(H,27,28)/t11-,12-/m1/s1
InChIKeyYMPVMDQRVMSDKV-VXGBXAGGSA-N
XLogP2.03
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 70848011) is 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(C)c(C(=O)O)s3)C[C@H]2N(C)C)nc1Cl.
What is the InChIKey of 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YMPVMDQRVMSDKV-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H25ClN6O3S/c1-5-10-14(19)23-15(21-10)16(26)22-11-6-7-25(8-12(11)24(3)4)18-20-9(2)13(29-18)17(27)28/h11-12H,5-8H2,1-4H3,(H,21,23)(H,22,26)(H,27,28)/t11-,12-/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 440.96 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70848011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).