N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide

C23H30N4O3S — CID 142428388

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C23H30N4O3S/c28-20(17-25-11-8-18-5-1-2-6-19(18)16-25)15-24-23(30)27-10-4-9-26(12-13-27)22(29)21-7-3-14-31-21/h1-3,5-7,14,20,28H,4,8-13,15-17H2,(H,24,30)/t20-/m0/s1
InChIKeyFPNNSPZLYMACEP-FQEVSTJZSA-N
MW442.59 g/mol
LogP2.02
Rot. Bonds5

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide (PubChem CID 142428388) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
PubChem CID142428388
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C23H30N4O3S/c28-20(17-25-11-8-18-5-1-2-6-19(18)16-25)15-24-23(30)27-10-4-9-26(12-13-27)22(29)21-7-3-14-31-21/h1-3,5-7,14,20,28H,4,8-13,15-17H2,(H,24,30)/t20-/m0/s1
InChIKeyFPNNSPZLYMACEP-FQEVSTJZSA-N
XLogP2.02
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane
CID 157197440
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide
CID 142428249
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane
CID 162157988
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydroindole-1-carboxamide
CID 142428204
3-(2,3-dihydro-1H-imidazol-4-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide
CID 142428276
6-(azetidine-1-carbonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634459
N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 97212820
(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide
CID 126546069
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea
CID 51080085
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;sulfane
CID 159383802
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane
CID 158609349

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide (CID 142428388) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCN(C(=O)c2cccs2)CC1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide?
The InChIKey is FPNNSPZLYMACEP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O3S/c28-20(17-25-11-8-18-5-1-2-6-19(18)16-25)15-24-23(30)27-10-4-9-26(12-13-27)22(29)21-7-3-14-31-21/h1-3,5-7,14,20,28H,4,8-13,15-17H2,(H,24,30)/t20-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 142428388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).