N-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine

C22H30FN3OS2 — CID 142023621

IUPACN-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine
SMILESCC(C)N(C=O)C1CCCCC1.CNc1nc2c(s1)CCSc1ccc(F)cc1-2
InChIInChI=1S/C12H11FN2S2.C10H19NO/c1-14-12-15-11-8-6-7(13)2-3-9(8)16-5-4-10(11)17-12;1-9(2)11(8-12)10-6-4-3-5-7-10/h2-3,6H,4-5H2,1H3,(H,14,15);8-10H,3-7H2,1-2H3
InChIKeyCSBNWMWSWJVRKI-UHFFFAOYSA-N
MW435.63 g/mol
LogP5.82
Rot. Bonds4

About N-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine

N-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine (PubChem CID 142023621) has the molecular formula C22H30FN3OS2 and a molecular weight of 435.63 g/mol. Its IUPAC name is N-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine
PubChem CID142023621
Molecular FormulaC22H30FN3OS2
Molecular Weight435.63 g/mol
Exact Mass435.18
IUPAC NameN-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine
SMILESCC(C)N(C=O)C1CCCCC1.CNc1nc2c(s1)CCSc1ccc(F)cc1-2
InChIInChI=1S/C12H11FN2S2.C10H19NO/c1-14-12-15-11-8-6-7(13)2-3-9(8)16-5-4-10(11)17-12;1-9(2)11(8-12)10-6-4-3-5-7-10/h2-3,6H,4-5H2,1H3,(H,14,15);8-10H,3-7H2,1-2H3
InChIKeyCSBNWMWSWJVRKI-UHFFFAOYSA-N
XLogP5.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.63
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[(9-fluoro-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-yl)amino]pentyl]methanesulfonamide;N-[5-[(9-fluoro-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-yl)amino]pentyl]thiophene-2-sulfonamide;methane
CID 158916408
N-[4-[[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]methyl]cyclohexyl]propane-2-sulfonamide
CID 20651603
N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide
CID 22254102
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propane-2-sulfonamide
CID 47371952
6-fluoro-N-propan-2-yl-4H-indeno[1,2-d][1,3]thiazol-2-amine
CID 116531152
tert-butyl N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]carbamate
CID 87830134
4-(2,4-difluorophenyl)-N,5-dimethyl-1,3-thiazol-2-amine
CID 17457742
2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid
CID 87263777
1-(4-fluoro-2-methylphenyl)sulfanylpiperidine-4-carbaldehyde;N,5,7-trimethyl-1,3-benzothiazol-2-amine
CID 169242551
1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one
CID 20651575
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-propan-2-yloxyacetamide
CID 47411869
2-ethoxy-1-[4-[[(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]ethanone
CID 10159053

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine?
The IUPAC name of N-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine (CID 142023621) is N-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine.
What is the SMILES notation for N-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine?
The canonical SMILES for N-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine is CC(C)N(C=O)C1CCCCC1.CNc1nc2c(s1)CCSc1ccc(F)cc1-2.
What is the InChIKey of N-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine?
The InChIKey is CSBNWMWSWJVRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2S2.C10H19NO/c1-14-12-15-11-8-6-7(13)2-3-9(8)16-5-4-10(11)17-12;1-9(2)11(8-12)10-6-4-3-5-7-10/h2-3,6H,4-5H2,1H3,(H,14,15);8-10H,3-7H2,1-2H3.
What are the key properties of N-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine?
N-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine has a molecular weight of 435.63 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-propan-2-ylformamide;9-fluoro-N-methyl-4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-amine is sourced from PubChem (CID 142023621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).