(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

C22H25N3O3S — CID 87407318

IUPAC(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
SMILESC#Cc1ccc(OC(=O)NC(C)(C)C(=O)Nc2ccc3c(c2)CCN(C)CC3)s1
InChIInChI=1S/C22H25N3O3S/c1-5-18-8-9-19(29-18)28-21(27)24-22(2,3)20(26)23-17-7-6-15-10-12-25(4)13-11-16(15)14-17/h1,6-9,14H,10-13H2,2-4H3,(H,23,26)(H,24,27)
InChIKeyKSHCNQKOUHSTBN-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.27
Rot. Bonds4

About (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

(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 (PubChem CID 87407318) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87407318
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(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
SMILESC#Cc1ccc(OC(=O)NC(C)(C)C(=O)Nc2ccc3c(c2)CCN(C)CC3)s1
InChIInChI=1S/C22H25N3O3S/c1-5-18-8-9-19(29-18)28-21(27)24-22(2,3)20(26)23-17-7-6-15-10-12-25(4)13-11-16(15)14-17/h1,6-9,14H,10-13H2,2-4H3,(H,23,26)(H,24,27)
InChIKeyKSHCNQKOUHSTBN-UHFFFAOYSA-N
XLogP3.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 91271888
(5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate
CID 69491165
(5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 90760184
(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 69478069
2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide
CID 67458089
(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate
CID 91447784
(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
methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate
CID 91470982
(5-chlorothiophen-2-yl) N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 91569108
2-amino-N-(3-cyclopropyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-methylpropanamide
CID 70320378
(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-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#Cc1ccc(OC(=O)NC(C)(C)C(=O)Nc2ccc3c(c2)CCN(C)CC3)s1.
What is the InChIKey of (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?
The InChIKey is KSHCNQKOUHSTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-5-18-8-9-19(29-18)28-21(27)24-22(2,3)20(26)23-17-7-6-15-10-12-25(4)13-11-16(15)14-17/h1,6-9,14H,10-13H2,2-4H3,(H,23,26)(H,24,27).
What are the key properties of (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?
(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 has a molecular weight of 411.53 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87407318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).