N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide

C28H39N5S — CID 156649627

IUPACN-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide
SMILESC=N/C(=N\c1ccc(C)cc1CNCC1(NC(C)(C)CC)CC1)N1CCSc2ccccc2C1
InChIInChI=1S/C28H39N5S/c1-6-27(3,4)32-28(13-14-28)20-30-18-23-17-21(2)11-12-24(23)31-26(29-5)33-15-16-34-25-10-8-7-9-22(25)19-33/h7-12,17,30,32H,5-6,13-16,18-20H2,1-4H3/b31-26+
InChIKeyIRMVAOMFBMDSPG-GKPLWNPISA-N
MW477.72 g/mol
LogP5.69
Rot. Bonds8

About N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide

N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide (PubChem CID 156649627) has the molecular formula C28H39N5S and a molecular weight of 477.72 g/mol. Its IUPAC name is N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide.

Molecular Properties

Compound NameN-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide
PubChem CID156649627
Molecular FormulaC28H39N5S
Molecular Weight477.72 g/mol
Exact Mass477.29
IUPAC NameN-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide
SMILESC=N/C(=N\c1ccc(C)cc1CNCC1(NC(C)(C)CC)CC1)N1CCSc2ccccc2C1
InChIInChI=1S/C28H39N5S/c1-6-27(3,4)32-28(13-14-28)20-30-18-23-17-21(2)11-12-24(23)31-26(29-5)33-15-16-34-25-10-8-7-9-22(25)19-33/h7-12,17,30,32H,5-6,13-16,18-20H2,1-4H3/b31-26+
InChIKeyIRMVAOMFBMDSPG-GKPLWNPISA-N
XLogP5.69
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.72
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide?
The IUPAC name of N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide (CID 156649627) is N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide.
What is the SMILES notation for N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide?
The canonical SMILES for N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide is C=N/C(=N\c1ccc(C)cc1CNCC1(NC(C)(C)CC)CC1)N1CCSc2ccccc2C1.
What is the InChIKey of N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide?
The InChIKey is IRMVAOMFBMDSPG-GKPLWNPISA-N. The full InChI is InChI=1S/C28H39N5S/c1-6-27(3,4)32-28(13-14-28)20-30-18-23-17-21(2)11-12-24(23)31-26(29-5)33-15-16-34-25-10-8-7-9-22(25)19-33/h7-12,17,30,32H,5-6,13-16,18-20H2,1-4H3/b31-26+.
What are the key properties of N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide?
N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide has a molecular weight of 477.72 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide is sourced from PubChem (CID 156649627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).