4-chloro-5-ethyl-N-[3-hydroxy-1-[5-(1-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide

C16H23ClN6O3S — CID 145283483

IUPAC4-chloro-5-ethyl-N-[3-hydroxy-1-[5-(1-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide
SMILESCCc1[nH]c(C(=O)NC2CCN(c3nnc(C(C)CO)s3)CC2O)nc1Cl
InChIInChI=1S/C16H23ClN6O3S/c1-3-9-12(17)20-13(18-9)14(26)19-10-4-5-23(6-11(10)25)16-22-21-15(27-16)8(2)7-24/h8,10-11,24-25H,3-7H2,1-2H3,(H,18,20)(H,19,26)
InChIKeyBODYYMPVSRHREF-UHFFFAOYSA-N
MW414.92 g/mol
LogP0.94
Rot. Bonds6

About 4-chloro-5-ethyl-N-[3-hydroxy-1-[5-(1-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide

4-chloro-5-ethyl-N-[3-hydroxy-1-[5-(1-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide (PubChem CID 145283483) has the molecular formula C16H23ClN6O3S and a molecular weight of 414.92 g/mol. Its IUPAC name is 4-chloro-5-ethyl-N-[3-hydroxy-1-[5-(1-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-5-ethyl-N-[3-hydroxy-1-[5-(1-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide
PubChem CID145283483
Molecular FormulaC16H23ClN6O3S
Molecular Weight414.92 g/mol
Exact Mass414.12
IUPAC Name4-chloro-5-ethyl-N-[3-hydroxy-1-[5-(1-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide
SMILESCCc1[nH]c(C(=O)NC2CCN(c3nnc(C(C)CO)s3)CC2O)nc1Cl
InChIInChI=1S/C16H23ClN6O3S/c1-3-9-12(17)20-13(18-9)14(26)19-10-4-5-23(6-11(10)25)16-22-21-15(27-16)8(2)7-24/h8,10-11,24-25H,3-7H2,1-2H3,(H,18,20)(H,19,26)
InChIKeyBODYYMPVSRHREF-UHFFFAOYSA-N
XLogP0.94
TPSA127.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-ethyl-N-[3-hydroxy-1-[5-(1-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide?
The IUPAC name of 4-chloro-5-ethyl-N-[3-hydroxy-1-[5-(1-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide (CID 145283483) is 4-chloro-5-ethyl-N-[3-hydroxy-1-[5-(1-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 4-chloro-5-ethyl-N-[3-hydroxy-1-[5-(1-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 4-chloro-5-ethyl-N-[3-hydroxy-1-[5-(1-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide is CCc1[nH]c(C(=O)NC2CCN(c3nnc(C(C)CO)s3)CC2O)nc1Cl.
What is the InChIKey of 4-chloro-5-ethyl-N-[3-hydroxy-1-[5-(1-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide?
The InChIKey is BODYYMPVSRHREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6O3S/c1-3-9-12(17)20-13(18-9)14(26)19-10-4-5-23(6-11(10)25)16-22-21-15(27-16)8(2)7-24/h8,10-11,24-25H,3-7H2,1-2H3,(H,18,20)(H,19,26).
What are the key properties of 4-chloro-5-ethyl-N-[3-hydroxy-1-[5-(1-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide?
4-chloro-5-ethyl-N-[3-hydroxy-1-[5-(1-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide has a molecular weight of 414.92 g/mol, XLogP of 0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-ethyl-N-[3-hydroxy-1-[5-(1-hydroxypropan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 145283483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).