(5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate

C22H28ClN3O4S — CID 67455995

IUPAC(5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate
SMILESCC(C)OCC(NC(=O)Oc1ccc(Cl)s1)C(=O)Nc1ccc2c(c1)CCN(C)CC2
InChIInChI=1S/C22H28ClN3O4S/c1-14(2)29-13-18(25-22(28)30-20-7-6-19(23)31-20)21(27)24-17-5-4-15-8-10-26(3)11-9-16(15)12-17/h4-7,12,14,18H,8-11,13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyLGDFKDIBTPMXOZ-UHFFFAOYSA-N
MW466.00 g/mol
LogP3.95
Rot. Bonds7

About (5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate

(5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate (PubChem CID 67455995) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate
PubChem CID67455995
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name(5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate
SMILESCC(C)OCC(NC(=O)Oc1ccc(Cl)s1)C(=O)Nc1ccc2c(c1)CCN(C)CC2
InChIInChI=1S/C22H28ClN3O4S/c1-14(2)29-13-18(25-22(28)30-20-7-6-19(23)31-20)21(27)24-17-5-4-15-8-10-26(3)11-9-16(15)12-17/h4-7,12,14,18H,8-11,13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyLGDFKDIBTPMXOZ-UHFFFAOYSA-N
XLogP3.95
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate with MolForge

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Related Compounds

(5-chlorothiophen-2-yl) N-[(2R)-4-acetamido-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxobutan-2-yl]carbamate
CID 67458008
(5-chlorothiophen-2-yl) N-[3-(4-methoxyphenyl)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate
CID 67454364
(5-bromothiophen-2-yl) N-[(2R)-3-(ethylcarbamoylamino)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate
CID 67455870
5-chloro-N-[4-methoxy-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxobutan-2-yl]thiophene-2-carboxamide;ethane
CID 143713791
5-chloro-N-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-oxo-1-propan-2-yloxybutan-2-yl]thiophene-2-carboxamide
CID 148988186
5-chloro-N-[3-(4-hydroxyphenyl)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 70320860
5-chloro-N-[(2R)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-4-(2H-tetrazol-5-yl)butan-2-yl]thiophene-2-carboxamide
CID 59452356
5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 59452257
(5-ethynylthiophen-2-yl) N-[2-methyl-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate
CID 87407318
(5-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate
CID 69102885
5-chloro-N-[3,4-dimethoxy-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)carbamoyl]cyclopentyl]thiophene-2-carboxamide
CID 15951233
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-pyrrolidin-1-ylpropanamide
CID 9275055

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate?
The IUPAC name of (5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate (CID 67455995) is (5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate.
What is the SMILES notation for (5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate?
The canonical SMILES for (5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate is CC(C)OCC(NC(=O)Oc1ccc(Cl)s1)C(=O)Nc1ccc2c(c1)CCN(C)CC2.
What is the InChIKey of (5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate?
The InChIKey is LGDFKDIBTPMXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c1-14(2)29-13-18(25-22(28)30-20-7-6-19(23)31-20)21(27)24-17-5-4-15-8-10-26(3)11-9-16(15)12-17/h4-7,12,14,18H,8-11,13H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of (5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate?
(5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate has a molecular weight of 466.00 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate is sourced from PubChem (CID 67455995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).