2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane

C28H37N5S — CID 156649970

IUPAC2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane
SMILESC=C(C)NC1(CNc2nc(N3CCSc4ccccc4C3)nc3ccc(C)cc23)CCC1.CC
InChIInChI=1S/C26H31N5S.C2H6/c1-18(2)30-26(11-6-12-26)17-27-24-21-15-19(3)9-10-22(21)28-25(29-24)31-13-14-32-23-8-5-4-7-20(23)16-31;1-2/h4-5,7-10,15,30H,1,6,11-14,16-17H2,2-3H3,(H,27,28,29);1-2H3
InChIKeyWQZJLGHOYVJRDK-UHFFFAOYSA-N
MW475.71 g/mol
LogP6.53
Rot. Bonds6

About 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane

2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane (PubChem CID 156649970) has the molecular formula C28H37N5S and a molecular weight of 475.71 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane
PubChem CID156649970
Molecular FormulaC28H37N5S
Molecular Weight475.71 g/mol
Exact Mass475.28
IUPAC Name2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane
SMILESC=C(C)NC1(CNc2nc(N3CCSc4ccccc4C3)nc3ccc(C)cc23)CCC1.CC
InChIInChI=1S/C26H31N5S.C2H6/c1-18(2)30-26(11-6-12-26)17-27-24-21-15-19(3)9-10-22(21)28-25(29-24)31-13-14-32-23-8-5-4-7-20(23)16-31;1-2/h4-5,7-10,15,30H,1,6,11-14,16-17H2,2-3H3,(H,27,28,29);1-2H3
InChIKeyWQZJLGHOYVJRDK-UHFFFAOYSA-N
XLogP6.53
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.71
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane (CID 156649970) is 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane is C=C(C)NC1(CNc2nc(N3CCSc4ccccc4C3)nc3ccc(C)cc23)CCC1.CC.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane?
The InChIKey is WQZJLGHOYVJRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5S.C2H6/c1-18(2)30-26(11-6-12-26)17-27-24-21-15-19(3)9-10-22(21)28-25(29-24)31-13-14-32-23-8-5-4-7-20(23)16-31;1-2/h4-5,7-10,15,30H,1,6,11-14,16-17H2,2-3H3,(H,27,28,29);1-2H3.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane?
2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane has a molecular weight of 475.71 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-N-[[1-(prop-1-en-2-ylamino)cyclobutyl]methyl]quinazolin-4-amine;ethane is sourced from PubChem (CID 156649970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).