N-[(3R)-8-(dipropylamino)-7-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2,2,2-trifluoroacetamide

C25H30F3N5O3S2 — CID 101436759

IUPACN-[(3R)-8-(dipropylamino)-7-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2,2,2-trifluoroacetamide
SMILESCCCN(CCC)c1cc2c(cc1NC(=O)Nc1ccc(SC)cc1)NC(=O)[C@@H](NC(=O)C(F)(F)F)CS2
InChIInChI=1S/C25H30F3N5O3S2/c1-4-10-33(11-5-2)20-13-21-18(30-22(34)19(14-38-21)31-23(35)25(26,27)28)12-17(20)32-24(36)29-15-6-8-16(37-3)9-7-15/h6-9,12-13,19H,4-5,10-11,14H2,1-3H3,(H,30,34)(H,31,35)(H2,29,32,36)/t19-/m0/s1
InChIKeyXVPFEEWKDDWVRT-IBGZPJMESA-N
MW569.68 g/mol
LogP5.77
Rot. Bonds9

About N-[(3R)-8-(dipropylamino)-7-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2,2,2-trifluoroacetamide

N-[(3R)-8-(dipropylamino)-7-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 101436759) has the molecular formula C25H30F3N5O3S2 and a molecular weight of 569.68 g/mol. Its IUPAC name is N-[(3R)-8-(dipropylamino)-7-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3R)-8-(dipropylamino)-7-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2,2,2-trifluoroacetamide
PubChem CID101436759
Molecular FormulaC25H30F3N5O3S2
Molecular Weight569.68 g/mol
Exact Mass569.17
IUPAC NameN-[(3R)-8-(dipropylamino)-7-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2,2,2-trifluoroacetamide
SMILESCCCN(CCC)c1cc2c(cc1NC(=O)Nc1ccc(SC)cc1)NC(=O)[C@@H](NC(=O)C(F)(F)F)CS2
InChIInChI=1S/C25H30F3N5O3S2/c1-4-10-33(11-5-2)20-13-21-18(30-22(34)19(14-38-21)31-23(35)25(26,27)28)12-17(20)32-24(36)29-15-6-8-16(37-3)9-7-15/h6-9,12-13,19H,4-5,10-11,14H2,1-3H3,(H,30,34)(H,31,35)(H2,29,32,36)/t19-/m0/s1
InChIKeyXVPFEEWKDDWVRT-IBGZPJMESA-N
XLogP5.77
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-8-(dipropylamino)-7-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3R)-8-(dipropylamino)-7-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2,2,2-trifluoroacetamide (CID 101436759) is N-[(3R)-8-(dipropylamino)-7-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3R)-8-(dipropylamino)-7-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3R)-8-(dipropylamino)-7-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2,2,2-trifluoroacetamide is CCCN(CCC)c1cc2c(cc1NC(=O)Nc1ccc(SC)cc1)NC(=O)[C@@H](NC(=O)C(F)(F)F)CS2.
What is the InChIKey of N-[(3R)-8-(dipropylamino)-7-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is XVPFEEWKDDWVRT-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30F3N5O3S2/c1-4-10-33(11-5-2)20-13-21-18(30-22(34)19(14-38-21)31-23(35)25(26,27)28)12-17(20)32-24(36)29-15-6-8-16(37-3)9-7-15/h6-9,12-13,19H,4-5,10-11,14H2,1-3H3,(H,30,34)(H,31,35)(H2,29,32,36)/t19-/m0/s1.
What are the key properties of N-[(3R)-8-(dipropylamino)-7-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2,2,2-trifluoroacetamide?
N-[(3R)-8-(dipropylamino)-7-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 569.68 g/mol, XLogP of 5.77, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-8-(dipropylamino)-7-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 101436759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).