4-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide

C20H28FN3O2S — CID 17469912

IUPAC4-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
SMILESO=C(CCCNC(=O)NC1CCCCC1)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C20H28FN3O2S/c21-14-8-9-18-16(13-14)17(10-12-27-18)24-19(25)7-4-11-22-20(26)23-15-5-2-1-3-6-15/h8-9,13,15,17H,1-7,10-12H2,(H,24,25)(H2,22,23,26)
InChIKeyKZDWUWNYSCQUOP-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.89
Rot. Bonds6

About 4-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide

4-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide (PubChem CID 17469912) has the molecular formula C20H28FN3O2S and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide.

Molecular Properties

Compound Name4-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
PubChem CID17469912
Molecular FormulaC20H28FN3O2S
Molecular Weight393.53 g/mol
Exact Mass393.19
IUPAC Name4-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
SMILESO=C(CCCNC(=O)NC1CCCCC1)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C20H28FN3O2S/c21-14-8-9-18-16(13-14)17(10-12-27-18)24-19(25)7-4-11-22-20(26)23-15-5-2-1-3-6-15/h8-9,13,15,17H,1-7,10-12H2,(H,24,25)(H2,22,23,26)
InChIKeyKZDWUWNYSCQUOP-UHFFFAOYSA-N
XLogP3.89
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide?
The IUPAC name of 4-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide (CID 17469912) is 4-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide.
What is the SMILES notation for 4-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide?
The canonical SMILES for 4-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide is O=C(CCCNC(=O)NC1CCCCC1)NC1CCSc2ccc(F)cc21.
What is the InChIKey of 4-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide?
The InChIKey is KZDWUWNYSCQUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2S/c21-14-8-9-18-16(13-14)17(10-12-27-18)24-19(25)7-4-11-22-20(26)23-15-5-2-1-3-6-15/h8-9,13,15,17H,1-7,10-12H2,(H,24,25)(H2,22,23,26).
What are the key properties of 4-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide?
4-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide has a molecular weight of 393.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylcarbamoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide is sourced from PubChem (CID 17469912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).