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

C37H63N5S — CID 156649626

IUPACethane;ethene;N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide;propane
SMILESC=C.C=N/C(=N\c1ccc(C)cc1CNCC1(NC(C)(C)CC)CC1)N1CCSc2ccccc2C1.CC.CC.CCC
InChIInChI=1S/C28H39N5S.C3H8.2C2H6.C2H4/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;1-3-2;3*1-2/h7-12,17,30,32H,5-6,13-16,18-20H2,1-4H3;3H2,1-2H3;2*1-2H3;1-2H2/b31-26+;;;;
InChIKeyXOIUILBVTHKVSN-XRZPSMHASA-N
MW610.01 g/mol
LogP9.96
Rot. Bonds8

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

ethane;ethene;N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide;propane (PubChem CID 156649626) has the molecular formula C37H63N5S and a molecular weight of 610.01 g/mol. Its IUPAC name is ethane;ethene;N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide;propane.

Molecular Properties

Compound Nameethane;ethene;N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide;propane
PubChem CID156649626
Molecular FormulaC37H63N5S
Molecular Weight610.01 g/mol
Exact Mass609.48
IUPAC Nameethane;ethene;N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide;propane
SMILESC=C.C=N/C(=N\c1ccc(C)cc1CNCC1(NC(C)(C)CC)CC1)N1CCSc2ccccc2C1.CC.CC.CCC
InChIInChI=1S/C28H39N5S.C3H8.2C2H6.C2H4/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;1-3-2;3*1-2/h7-12,17,30,32H,5-6,13-16,18-20H2,1-4H3;3H2,1-2H3;2*1-2H3;1-2H2/b31-26+;;;;
InChIKeyXOIUILBVTHKVSN-XRZPSMHASA-N
XLogP9.96
TPSA52.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.01
LogP ≤ 59.96
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide;propane?
The IUPAC name of ethane;ethene;N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide;propane (CID 156649626) is ethane;ethene;N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide;propane.
What is the SMILES notation for ethane;ethene;N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide;propane?
The canonical SMILES for ethane;ethene;N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide;propane is C=C.C=N/C(=N\c1ccc(C)cc1CNCC1(NC(C)(C)CC)CC1)N1CCSc2ccccc2C1.CC.CC.CCC.
What is the InChIKey of ethane;ethene;N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide;propane?
The InChIKey is XOIUILBVTHKVSN-XRZPSMHASA-N. The full InChI is InChI=1S/C28H39N5S.C3H8.2C2H6.C2H4/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;1-3-2;3*1-2/h7-12,17,30,32H,5-6,13-16,18-20H2,1-4H3;3H2,1-2H3;2*1-2H3;1-2H2/b31-26+;;;;.
What are the key properties of ethane;ethene;N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide;propane?
ethane;ethene;N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide;propane has a molecular weight of 610.01 g/mol, XLogP of 9.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;N-methylidene-N'-[4-methyl-2-[[[1-(2-methylbutan-2-ylamino)cyclopropyl]methylamino]methyl]phenyl]-3,5-dihydro-2H-1,4-benzothiazepine-4-carboximidamide;propane is sourced from PubChem (CID 156649626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).