(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

C22H27ClN4O4S — CID 67458008

IUPAC(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
SMILESCC(=O)NCC[C@@H](NC(=O)Oc1ccc(Cl)s1)C(=O)Nc1ccc2c(c1)CCN(C)CC2
InChIInChI=1S/C22H27ClN4O4S/c1-14(28)24-10-7-18(26-22(30)31-20-6-5-19(23)32-20)21(29)25-17-4-3-15-8-11-27(2)12-9-16(15)13-17/h3-6,13,18H,7-12H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)/t18-/m1/s1
InChIKeyQFLQNQYIRFNKKV-GOSISDBHSA-N
MW479.00 g/mol
LogP3.05
Rot. Bonds7

About (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

(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 (PubChem CID 67458008) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67458008
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Name(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
SMILESCC(=O)NCC[C@@H](NC(=O)Oc1ccc(Cl)s1)C(=O)Nc1ccc2c(c1)CCN(C)CC2
InChIInChI=1S/C22H27ClN4O4S/c1-14(28)24-10-7-18(26-22(30)31-20-6-5-19(23)32-20)21(29)25-17-4-3-15-8-11-27(2)12-9-16(15)13-17/h3-6,13,18H,7-12H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)/t18-/m1/s1
InChIKeyQFLQNQYIRFNKKV-GOSISDBHSA-N
XLogP3.05
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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-[[(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-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-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-[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-chlorothiophen-2-yl) N-[4-(hydroxymethyl)-1-(2-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)pyrrolidin-3-yl]carbamate
CID 69102885
(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-chloro-N-[3,4-dimethoxy-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)carbamoyl]cyclopentyl]thiophene-2-carboxamide
CID 15951233
5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide
CID 158525759
tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate
CID 68883502

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)NCC[C@@H](NC(=O)Oc1ccc(Cl)s1)C(=O)Nc1ccc2c(c1)CCN(C)CC2.
What is the InChIKey of (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?
The InChIKey is QFLQNQYIRFNKKV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-14(28)24-10-7-18(26-22(30)31-20-6-5-19(23)32-20)21(29)25-17-4-3-15-8-11-27(2)12-9-16(15)13-17/h3-6,13,18H,7-12H2,1-2H3,(H,24,28)(H,25,29)(H,26,30)/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.00 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67458008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).