N-cycloheptyl-5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)thiophene-2-carboxamide

C25H27N3O3S — CID 20940382

IUPACN-cycloheptyl-5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)thiophene-2-carboxamide
SMILESCOc1cccc2c1Oc1ncccc1N(c1ccc(C(=O)NC3CCCCCC3)s1)C2
InChIInChI=1S/C25H27N3O3S/c1-30-20-12-6-8-17-16-28(19-11-7-15-26-25(19)31-23(17)20)22-14-13-21(32-22)24(29)27-18-9-4-2-3-5-10-18/h6-8,11-15,18H,2-5,9-10,16H2,1H3,(H,27,29)
InChIKeyLVQUBMUYNZFQEW-UHFFFAOYSA-N
MW449.58 g/mol
LogP6.05
Rot. Bonds4

About N-cycloheptyl-5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)thiophene-2-carboxamide

N-cycloheptyl-5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)thiophene-2-carboxamide (PubChem CID 20940382) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-cycloheptyl-5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)thiophene-2-carboxamide
PubChem CID20940382
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC NameN-cycloheptyl-5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)thiophene-2-carboxamide
SMILESCOc1cccc2c1Oc1ncccc1N(c1ccc(C(=O)NC3CCCCCC3)s1)C2
InChIInChI=1S/C25H27N3O3S/c1-30-20-12-6-8-17-16-28(19-11-7-15-26-25(19)31-23(17)20)22-14-13-21(32-22)24(29)27-18-9-4-2-3-5-10-18/h6-8,11-15,18H,2-5,9-10,16H2,1H3,(H,27,29)
InChIKeyLVQUBMUYNZFQEW-UHFFFAOYSA-N
XLogP6.05
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-N-(3-methylbutyl)thiophene-2-carboxamide
CID 20940391
N-cyclopropyl-5-(4-methoxy-2-methylbenzimidazol-1-yl)thiophene-2-carboxamide
CID 70687452
N-butan-2-yl-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide
CID 20929085
5-(2,3-dihydroindol-1-yl)-N-(4-methylcyclohexyl)thiophene-2-carboxamide
CID 20940573
N-cyclopentyl-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide
CID 20947617
N-cycloheptyl-5-indol-1-ylthiophene-2-carboxamide
CID 20940648
N-[(2-fluorophenyl)methyl]-4-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)-4-oxobutanamide
CID 20929105
(2R)-N-cyclopentyl-2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)propanamide
CID 95131777
N-cyclopentyl-2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)propanamide
CID 50969860
5-(2,3-dihydropyrido[2,3-b][1,4]thiazin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)thiophene-2-carboxamide
CID 20951569
2,6-dimethoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
CID 110712543
5-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2,3-dimethoxyphenyl)methyl]thiophene-2-carboxamide
CID 20940535

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-cycloheptyl-5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)thiophene-2-carboxamide (CID 20940382) is N-cycloheptyl-5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-cycloheptyl-5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-cycloheptyl-5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)thiophene-2-carboxamide is COc1cccc2c1Oc1ncccc1N(c1ccc(C(=O)NC3CCCCCC3)s1)C2.
What is the InChIKey of N-cycloheptyl-5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)thiophene-2-carboxamide?
The InChIKey is LVQUBMUYNZFQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-30-20-12-6-8-17-16-28(19-11-7-15-26-25(19)31-23(17)20)22-14-13-21(32-22)24(29)27-18-9-4-2-3-5-10-18/h6-8,11-15,18H,2-5,9-10,16H2,1H3,(H,27,29).
What are the key properties of N-cycloheptyl-5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)thiophene-2-carboxamide?
N-cycloheptyl-5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)thiophene-2-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-5-(10-methoxy-6H-pyrido[2,3-b][1,4]benzoxazepin-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 20940382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).