(E)-N-[(S)-[1-(cyanomethyl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide

C18H25N5OS — CID 53377869

IUPAC(E)-N-[(S)-[1-(cyanomethyl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide
SMILESC/C=C\S/C=C/C(=O)N[C@H](c1cn(CC#N)nn1)C1CCC(C)CC1
InChIInChI=1S/C18H25N5OS/c1-3-11-25-12-8-17(24)20-18(15-6-4-14(2)5-7-15)16-13-23(10-9-19)22-21-16/h3,8,11-15,18H,4-7,10H2,1-2H3,(H,20,24)/b11-3-,12-8+/t14?,15?,18-/m0/s1
InChIKeyMQPUJHWXUXTDTB-RINBEPLZSA-N
MW359.50 g/mol
LogP3.57
Rot. Bonds7

About (E)-N-[(S)-[1-(cyanomethyl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide

(E)-N-[(S)-[1-(cyanomethyl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide (PubChem CID 53377869) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is (E)-N-[(S)-[1-(cyanomethyl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(S)-[1-(cyanomethyl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide
PubChem CID53377869
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name(E)-N-[(S)-[1-(cyanomethyl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide
SMILESC/C=C\S/C=C/C(=O)N[C@H](c1cn(CC#N)nn1)C1CCC(C)CC1
InChIInChI=1S/C18H25N5OS/c1-3-11-25-12-8-17(24)20-18(15-6-4-14(2)5-7-15)16-13-23(10-9-19)22-21-16/h3,8,11-15,18H,4-7,10H2,1-2H3,(H,20,24)/b11-3-,12-8+/t14?,15?,18-/m0/s1
InChIKeyMQPUJHWXUXTDTB-RINBEPLZSA-N
XLogP3.57
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(S)-[1-(cyanomethyl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide?
The IUPAC name of (E)-N-[(S)-[1-(cyanomethyl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide (CID 53377869) is (E)-N-[(S)-[1-(cyanomethyl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide.
What is the SMILES notation for (E)-N-[(S)-[1-(cyanomethyl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide?
The canonical SMILES for (E)-N-[(S)-[1-(cyanomethyl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide is C/C=C\S/C=C/C(=O)N[C@H](c1cn(CC#N)nn1)C1CCC(C)CC1.
What is the InChIKey of (E)-N-[(S)-[1-(cyanomethyl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide?
The InChIKey is MQPUJHWXUXTDTB-RINBEPLZSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-3-11-25-12-8-17(24)20-18(15-6-4-14(2)5-7-15)16-13-23(10-9-19)22-21-16/h3,8,11-15,18H,4-7,10H2,1-2H3,(H,20,24)/b11-3-,12-8+/t14?,15?,18-/m0/s1.
What are the key properties of (E)-N-[(S)-[1-(cyanomethyl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide?
(E)-N-[(S)-[1-(cyanomethyl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide has a molecular weight of 359.50 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(S)-[1-(cyanomethyl)triazol-4-yl]-(4-methylcyclohexyl)methyl]-3-[(Z)-prop-1-enyl]sulfanylprop-2-enamide is sourced from PubChem (CID 53377869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).