ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate

C26H35ClN6O3S — CID 86648566

IUPACethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate
SMILESCCOC(=O)c1cccc2nc(N3CC[C@H](NC(=O)c4nc(Cl)c(CC)[nH]4)[C@H](NCCC(C)C)C3)sc12
InChIInChI=1S/C26H35ClN6O3S/c1-5-17-22(27)32-23(29-17)24(34)30-18-11-13-33(14-20(18)28-12-10-15(3)4)26-31-19-9-7-8-16(21(19)37-26)25(35)36-6-2/h7-9,15,18,20,28H,5-6,10-14H2,1-4H3,(H,29,32)(H,30,34)/t18-,20+/m0/s1
InChIKeyBCCLRGPZXNPLHW-AZUAARDMSA-N
MW547.13 g/mol
LogP4.42
Rot. Bonds10

About ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate

ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate (PubChem CID 86648566) has the molecular formula C26H35ClN6O3S and a molecular weight of 547.13 g/mol. Its IUPAC name is ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate
PubChem CID86648566
Molecular FormulaC26H35ClN6O3S
Molecular Weight547.13 g/mol
Exact Mass546.22
IUPAC Nameethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate
SMILESCCOC(=O)c1cccc2nc(N3CC[C@H](NC(=O)c4nc(Cl)c(CC)[nH]4)[C@H](NCCC(C)C)C3)sc12
InChIInChI=1S/C26H35ClN6O3S/c1-5-17-22(27)32-23(29-17)24(34)30-18-11-13-33(14-20(18)28-12-10-15(3)4)26-31-19-9-7-8-16(21(19)37-26)25(35)36-6-2/h7-9,15,18,20,28H,5-6,10-14H2,1-4H3,(H,29,32)(H,30,34)/t18-,20+/m0/s1
InChIKeyBCCLRGPZXNPLHW-AZUAARDMSA-N
XLogP4.42
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.13
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate?
The IUPAC name of ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate (CID 86648566) is ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate.
What is the SMILES notation for ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate?
The canonical SMILES for ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate is CCOC(=O)c1cccc2nc(N3CC[C@H](NC(=O)c4nc(Cl)c(CC)[nH]4)[C@H](NCCC(C)C)C3)sc12.
What is the InChIKey of ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate?
The InChIKey is BCCLRGPZXNPLHW-AZUAARDMSA-N. The full InChI is InChI=1S/C26H35ClN6O3S/c1-5-17-22(27)32-23(29-17)24(34)30-18-11-13-33(14-20(18)28-12-10-15(3)4)26-31-19-9-7-8-16(21(19)37-26)25(35)36-6-2/h7-9,15,18,20,28H,5-6,10-14H2,1-4H3,(H,29,32)(H,30,34)/t18-,20+/m0/s1.
What are the key properties of ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate?
ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate has a molecular weight of 547.13 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate is sourced from PubChem (CID 86648566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).