N-cyclohexyl-4-(1-hexyltetrazol-5-yl)sulfanyl-N-methylbutanamide

C18H33N5OS — CID 21295263

IUPACN-cyclohexyl-4-(1-hexyltetrazol-5-yl)sulfanyl-N-methylbutanamide
SMILESCCCCCCn1nnnc1SCCCC(=O)N(C)C1CCCCC1
InChIInChI=1S/C18H33N5OS/c1-3-4-5-9-14-23-18(19-20-21-23)25-15-10-13-17(24)22(2)16-11-7-6-8-12-16/h16H,3-15H2,1-2H3
InChIKeyNKSAJPCMMKTXQQ-UHFFFAOYSA-N
MW367.56 g/mol
LogP3.92
Rot. Bonds11

About N-cyclohexyl-4-(1-hexyltetrazol-5-yl)sulfanyl-N-methylbutanamide

N-cyclohexyl-4-(1-hexyltetrazol-5-yl)sulfanyl-N-methylbutanamide (PubChem CID 21295263) has the molecular formula C18H33N5OS and a molecular weight of 367.56 g/mol. Its IUPAC name is N-cyclohexyl-4-(1-hexyltetrazol-5-yl)sulfanyl-N-methylbutanamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(1-hexyltetrazol-5-yl)sulfanyl-N-methylbutanamide
PubChem CID21295263
Molecular FormulaC18H33N5OS
Molecular Weight367.56 g/mol
Exact Mass367.24
IUPAC NameN-cyclohexyl-4-(1-hexyltetrazol-5-yl)sulfanyl-N-methylbutanamide
SMILESCCCCCCn1nnnc1SCCCC(=O)N(C)C1CCCCC1
InChIInChI=1S/C18H33N5OS/c1-3-4-5-9-14-23-18(19-20-21-23)25-15-10-13-17(24)22(2)16-11-7-6-8-12-16/h16H,3-15H2,1-2H3
InChIKeyNKSAJPCMMKTXQQ-UHFFFAOYSA-N
XLogP3.92
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(1-hexyltetrazol-5-yl)sulfanyl-N-methylbutanamide?
The IUPAC name of N-cyclohexyl-4-(1-hexyltetrazol-5-yl)sulfanyl-N-methylbutanamide (CID 21295263) is N-cyclohexyl-4-(1-hexyltetrazol-5-yl)sulfanyl-N-methylbutanamide.
What is the SMILES notation for N-cyclohexyl-4-(1-hexyltetrazol-5-yl)sulfanyl-N-methylbutanamide?
The canonical SMILES for N-cyclohexyl-4-(1-hexyltetrazol-5-yl)sulfanyl-N-methylbutanamide is CCCCCCn1nnnc1SCCCC(=O)N(C)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-4-(1-hexyltetrazol-5-yl)sulfanyl-N-methylbutanamide?
The InChIKey is NKSAJPCMMKTXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5OS/c1-3-4-5-9-14-23-18(19-20-21-23)25-15-10-13-17(24)22(2)16-11-7-6-8-12-16/h16H,3-15H2,1-2H3.
What are the key properties of N-cyclohexyl-4-(1-hexyltetrazol-5-yl)sulfanyl-N-methylbutanamide?
N-cyclohexyl-4-(1-hexyltetrazol-5-yl)sulfanyl-N-methylbutanamide has a molecular weight of 367.56 g/mol, XLogP of 3.92, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(1-hexyltetrazol-5-yl)sulfanyl-N-methylbutanamide is sourced from PubChem (CID 21295263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).