tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate

C31H40N4O4S — CID 142606454

IUPACtert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate
SMILES[H]N=S1(=O)CCCc2ccc(-c3ccc4c(c3)N=C(NC(=O)OC(C)(C)C)CC(C(=O)N(CCC)CCC)=C4)cc21
InChIInChI=1S/C31H40N4O4S/c1-6-14-35(15-7-2)29(36)25-17-24-13-12-22(23-11-10-21-9-8-16-40(32,38)27(21)19-23)18-26(24)33-28(20-25)34-30(37)39-31(3,4)5/h10-13,17-19,32H,6-9,14-16,20H2,1-5H3,(H,33,34,37)
InChIKeyRQJCYWYUJQLFCB-UHFFFAOYSA-N
MW564.75 g/mol
LogP6.70
Rot. Bonds6

About tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate

tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate (PubChem CID 142606454) has the molecular formula C31H40N4O4S and a molecular weight of 564.75 g/mol. Its IUPAC name is tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate
PubChem CID142606454
Molecular FormulaC31H40N4O4S
Molecular Weight564.75 g/mol
Exact Mass564.28
IUPAC Nametert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate
SMILES[H]N=S1(=O)CCCc2ccc(-c3ccc4c(c3)N=C(NC(=O)OC(C)(C)C)CC(C(=O)N(CCC)CCC)=C4)cc21
InChIInChI=1S/C31H40N4O4S/c1-6-14-35(15-7-2)29(36)25-17-24-13-12-22(23-11-10-21-9-8-16-40(32,38)27(21)19-23)18-26(24)33-28(20-25)34-30(37)39-31(3,4)5/h10-13,17-19,32H,6-9,14-16,20H2,1-5H3,(H,33,34,37)
InChIKeyRQJCYWYUJQLFCB-UHFFFAOYSA-N
XLogP6.70
TPSA111.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate
CID 155198762
2-amino-8-oxaldehydoyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-oxaldehydoyl-3H-1-benzazepin-2-yl]carbamate
CID 158284521
potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane
CID 160817947
tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate
CID 138492297
4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid
CID 163915771
tert-butyl 4-[4-[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoyl]-2-phenylpiperazine-1-carboxylate;tert-butyl N-[4-(dipropylcarbamoyl)-8-[4-(3-phenylpiperidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
CID 163509531
2-formamido-8-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 142606436
[3-amino-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 4-[cyclopropylmethyl(propyl)carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylate
CID 138643815
2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid
CID 158863223
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126712959
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate (CID 142606454) is tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate is [H]N=S1(=O)CCCc2ccc(-c3ccc4c(c3)N=C(NC(=O)OC(C)(C)C)CC(C(=O)N(CCC)CCC)=C4)cc21.
What is the InChIKey of tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate?
The InChIKey is RQJCYWYUJQLFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4S/c1-6-14-35(15-7-2)29(36)25-17-24-13-12-22(23-11-10-21-9-8-16-40(32,38)27(21)19-23)18-26(24)33-28(20-25)34-30(37)39-31(3,4)5/h10-13,17-19,32H,6-9,14-16,20H2,1-5H3,(H,33,34,37).
What are the key properties of tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate?
tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate has a molecular weight of 564.75 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate is sourced from PubChem (CID 142606454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).