benzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate

C31H32N8O2S — CID 22492948

IUPACbenzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCC1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)On6nnc7ccccc76)cc5)s4)cn3)CC2)CC1
InChIInChI=1S/C31H32N8O2S/c1-21-6-13-25(14-7-21)37-16-18-38(19-17-37)28-15-12-24(20-32-28)30-35-34-29(42-30)22-8-10-23(11-9-22)31(40)41-39-27-5-3-2-4-26(27)33-36-39/h2-5,8-12,15,20-21,25H,6-7,13-14,16-19H2,1H3
InChIKeyANADABGPDAFVMV-UHFFFAOYSA-N
MW580.72 g/mol
LogP4.98
Rot. Bonds6

About benzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate

benzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 22492948) has the molecular formula C31H32N8O2S and a molecular weight of 580.72 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID22492948
Molecular FormulaC31H32N8O2S
Molecular Weight580.72 g/mol
Exact Mass580.24
IUPAC Namebenzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCC1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)On6nnc7ccccc76)cc5)s4)cn3)CC2)CC1
InChIInChI=1S/C31H32N8O2S/c1-21-6-13-25(14-7-21)37-16-18-38(19-17-37)28-15-12-24(20-32-28)30-35-34-29(42-30)22-8-10-23(11-9-22)31(40)41-39-27-5-3-2-4-26(27)33-36-39/h2-5,8-12,15,20-21,25H,6-7,13-14,16-19H2,1H3
InChIKeyANADABGPDAFVMV-UHFFFAOYSA-N
XLogP4.98
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 22492948) is benzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate is CC1CCC(N2CCN(c3ccc(-c4nnc(-c5ccc(C(=O)On6nnc7ccccc76)cc5)s4)cn3)CC2)CC1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is ANADABGPDAFVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2S/c1-21-6-13-25(14-7-21)37-16-18-38(19-17-37)28-15-12-24(20-32-28)30-35-34-29(42-30)22-8-10-23(11-9-22)31(40)41-39-27-5-3-2-4-26(27)33-36-39/h2-5,8-12,15,20-21,25H,6-7,13-14,16-19H2,1H3.
What are the key properties of benzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 580.72 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[5-[6-[4-(4-methylcyclohexyl)piperazin-1-yl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 22492948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).