N-cyclopropyl-6-[[6-(1,4-oxazepan-4-yl)-2-pyridinyl]sulfanyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C26H28N4O2S2 — CID 130248381

IUPACN-cyclopropyl-6-[[6-(1,4-oxazepan-4-yl)-2-pyridinyl]sulfanyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESO=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(Sc1cccc(N3CCCOCC3)n1)CC2
InChIInChI=1S/C26H28N4O2S2/c31-26(27-19-9-10-19)22-17-18-11-13-30(21-6-2-1-5-20(21)25(18)33-22)34-24-8-3-7-23(28-24)29-12-4-15-32-16-14-29/h1-3,5-8,17,19H,4,9-16H2,(H,27,31)
InChIKeyLRNRYWXWOPWFQE-UHFFFAOYSA-N
MW492.67 g/mol
LogP5.00
Rot. Bonds5

About N-cyclopropyl-6-[[6-(1,4-oxazepan-4-yl)-2-pyridinyl]sulfanyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-cyclopropyl-6-[[6-(1,4-oxazepan-4-yl)-2-pyridinyl]sulfanyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248381) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is N-cyclopropyl-6-[[6-(1,4-oxazepan-4-yl)-2-pyridinyl]sulfanyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-[[6-(1,4-oxazepan-4-yl)-2-pyridinyl]sulfanyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130248381
Molecular FormulaC26H28N4O2S2
Molecular Weight492.67 g/mol
Exact Mass492.17
IUPAC NameN-cyclopropyl-6-[[6-(1,4-oxazepan-4-yl)-2-pyridinyl]sulfanyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESO=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(Sc1cccc(N3CCCOCC3)n1)CC2
InChIInChI=1S/C26H28N4O2S2/c31-26(27-19-9-10-19)22-17-18-11-13-30(21-6-2-1-5-20(21)25(18)33-22)34-24-8-3-7-23(28-24)29-12-4-15-32-16-14-29/h1-3,5-8,17,19H,4,9-16H2,(H,27,31)
InChIKeyLRNRYWXWOPWFQE-UHFFFAOYSA-N
XLogP5.00
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-6-[[6-(1,4-oxazepan-4-yl)-2-pyridinyl]sulfonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130249397
N-cyclopropyl-6-[6-[2-(1,4-oxazepan-4-yl)-3-pyridinyl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248798
N-cyclopropyl-6-[1-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]cyclopropyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 163513477
N-cyclopropyl-6-[6-(3-morpholin-4-ylphenyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130247749
6-[6-(3-aminopyrrolidin-1-yl)pyridine-2-carbonyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130247976
N-cyclopropyl-6-[6-[(3S)-3-ethylmorpholin-4-yl]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130249601
(2-methyl-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl)-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]methanone
CID 167045589
N-cyclopropyl-6-[6-(8-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248085
6-cyclononylsulfonyl-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137472697
N-cyclopropyl-6-(6-piperidin-4-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130247745
N-cyclopropyl-6-[6-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-3-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 72725301
N-cyclopropyl-6-[6-(5-methyl-3-pyridinyl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248468

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[[6-(1,4-oxazepan-4-yl)-2-pyridinyl]sulfanyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-cyclopropyl-6-[[6-(1,4-oxazepan-4-yl)-2-pyridinyl]sulfanyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248381) is N-cyclopropyl-6-[[6-(1,4-oxazepan-4-yl)-2-pyridinyl]sulfanyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-[[6-(1,4-oxazepan-4-yl)-2-pyridinyl]sulfanyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-6-[[6-(1,4-oxazepan-4-yl)-2-pyridinyl]sulfanyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(Sc1cccc(N3CCCOCC3)n1)CC2.
What is the InChIKey of N-cyclopropyl-6-[[6-(1,4-oxazepan-4-yl)-2-pyridinyl]sulfanyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is LRNRYWXWOPWFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c31-26(27-19-9-10-19)22-17-18-11-13-30(21-6-2-1-5-20(21)25(18)33-22)34-24-8-3-7-23(28-24)29-12-4-15-32-16-14-29/h1-3,5-8,17,19H,4,9-16H2,(H,27,31).
What are the key properties of N-cyclopropyl-6-[[6-(1,4-oxazepan-4-yl)-2-pyridinyl]sulfanyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-cyclopropyl-6-[[6-(1,4-oxazepan-4-yl)-2-pyridinyl]sulfanyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 492.67 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-[[6-(1,4-oxazepan-4-yl)-2-pyridinyl]sulfanyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).