2-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]cyclopropane-1-carbaldehyde

C22H29ClN4OS — CID 154949350

IUPAC2-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]cyclopropane-1-carbaldehyde
SMILESCC(C)CN(c1ccc(C2CC2C=O)cc1Nc1nc(Cl)ns1)C1CCCCC1
InChIInChI=1S/C22H29ClN4OS/c1-14(2)12-27(17-6-4-3-5-7-17)20-9-8-15(18-10-16(18)13-28)11-19(20)24-22-25-21(23)26-29-22/h8-9,11,13-14,16-18H,3-7,10,12H2,1-2H3,(H,24,25,26)
InChIKeyLCKKKDUQASXABI-UHFFFAOYSA-N
MW433.02 g/mol
LogP6.03
Rot. Bonds8

About 2-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]cyclopropane-1-carbaldehyde

2-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]cyclopropane-1-carbaldehyde (PubChem CID 154949350) has the molecular formula C22H29ClN4OS and a molecular weight of 433.02 g/mol. Its IUPAC name is 2-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name2-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]cyclopropane-1-carbaldehyde
PubChem CID154949350
Molecular FormulaC22H29ClN4OS
Molecular Weight433.02 g/mol
Exact Mass432.18
IUPAC Name2-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]cyclopropane-1-carbaldehyde
SMILESCC(C)CN(c1ccc(C2CC2C=O)cc1Nc1nc(Cl)ns1)C1CCCCC1
InChIInChI=1S/C22H29ClN4OS/c1-14(2)12-27(17-6-4-3-5-7-17)20-9-8-15(18-10-16(18)13-28)11-19(20)24-22-25-21(23)26-29-22/h8-9,11,13-14,16-18H,3-7,10,12H2,1-2H3,(H,24,25,26)
InChIKeyLCKKKDUQASXABI-UHFFFAOYSA-N
XLogP6.03
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.02
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]cyclopropane-1-carbaldehyde?
The IUPAC name of 2-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]cyclopropane-1-carbaldehyde (CID 154949350) is 2-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for 2-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]cyclopropane-1-carbaldehyde?
The canonical SMILES for 2-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]cyclopropane-1-carbaldehyde is CC(C)CN(c1ccc(C2CC2C=O)cc1Nc1nc(Cl)ns1)C1CCCCC1.
What is the InChIKey of 2-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]cyclopropane-1-carbaldehyde?
The InChIKey is LCKKKDUQASXABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4OS/c1-14(2)12-27(17-6-4-3-5-7-17)20-9-8-15(18-10-16(18)13-28)11-19(20)24-22-25-21(23)26-29-22/h8-9,11,13-14,16-18H,3-7,10,12H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]cyclopropane-1-carbaldehyde?
2-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]cyclopropane-1-carbaldehyde has a molecular weight of 433.02 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 154949350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).