N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperazine-1-carboxamide

C35H42N6O2S — CID 58723733

IUPACN-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccccc1N1CCN(C(=O)N[C@@H](C(=O)N2CCSc3ccc(CN(C)C)cc32)[C@@H](C)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C35H42N6O2S/c1-24-9-5-8-12-30(24)39-15-17-40(18-16-39)35(43)37-33(25(2)28-22-36-29-11-7-6-10-27(28)29)34(42)41-19-20-44-32-14-13-26(21-31(32)41)23-38(3)4/h5-14,21-22,25,33,36H,15-20,23H2,1-4H3,(H,37,43)/t25-,33+/m0/s1
InChIKeyCJUHCOWXJHKGQY-OGVWKLGRSA-N
MW610.83 g/mol
LogP5.68
Rot. Bonds7

About N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperazine-1-carboxamide

N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperazine-1-carboxamide (PubChem CID 58723733) has the molecular formula C35H42N6O2S and a molecular weight of 610.83 g/mol. Its IUPAC name is N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperazine-1-carboxamide
PubChem CID58723733
Molecular FormulaC35H42N6O2S
Molecular Weight610.83 g/mol
Exact Mass610.31
IUPAC NameN-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccccc1N1CCN(C(=O)N[C@@H](C(=O)N2CCSc3ccc(CN(C)C)cc32)[C@@H](C)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C35H42N6O2S/c1-24-9-5-8-12-30(24)39-15-17-40(18-16-39)35(43)37-33(25(2)28-22-36-29-11-7-6-10-27(28)29)34(42)41-19-20-44-32-14-13-26(21-31(32)41)23-38(3)4/h5-14,21-22,25,33,36H,15-20,23H2,1-4H3,(H,37,43)/t25-,33+/m0/s1
InChIKeyCJUHCOWXJHKGQY-OGVWKLGRSA-N
XLogP5.68
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.83
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydroindol-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 58724039
4-(2-chlorophenyl)-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 58724054
4-benzyl-N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperidine-1-carboxamide
CID 58723699
4-N-[(2R,3S)-1-[3-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-N-phenylpiperazine-1,4-dicarboxamide
CID 58724099
4-(4-chlorophenyl)-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 58723645
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(methylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperidine-1-carboxamide
CID 11758414
N-[(2R,3S)-1-[2-(cyclopropylmethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-methylphenyl)piperazine-1-carboxamide
CID 58723764
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(trifluoromethyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 58723748
4-(2-chlorophenyl)-N-[(2R,3R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 20712063
N-[(2R,3S)-1-[2-acetyl-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 58724101
N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-(dimethylcarbamoyl)anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-phenylpiperidine-1-carboxamide
CID 58723823
4-cyclobutyl-N-[(2R,3S)-1-[5-[(dimethylamino)methyl]-2-ethoxyanilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 58723544

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperazine-1-carboxamide (CID 58723733) is N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperazine-1-carboxamide is Cc1ccccc1N1CCN(C(=O)N[C@@H](C(=O)N2CCSc3ccc(CN(C)C)cc32)[C@@H](C)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperazine-1-carboxamide?
The InChIKey is CJUHCOWXJHKGQY-OGVWKLGRSA-N. The full InChI is InChI=1S/C35H42N6O2S/c1-24-9-5-8-12-30(24)39-15-17-40(18-16-39)35(43)37-33(25(2)28-22-36-29-11-7-6-10-27(28)29)34(42)41-19-20-44-32-14-13-26(21-31(32)41)23-38(3)4/h5-14,21-22,25,33,36H,15-20,23H2,1-4H3,(H,37,43)/t25-,33+/m0/s1.
What are the key properties of N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperazine-1-carboxamide?
N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperazine-1-carboxamide has a molecular weight of 610.83 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 58723733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).