N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide

C18H27N5O3 — CID 126444356

IUPACN-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1cc(C2CC2)n[nH]1)N1CCCN(C(=O)[C@@H]2CCCO2)CC1
InChIInChI=1S/C18H27N5O3/c24-17(16-3-1-10-26-16)22-6-2-7-23(9-8-22)18(25)19-12-14-11-15(21-20-14)13-4-5-13/h11,13,16H,1-10,12H2,(H,19,25)(H,20,21)/t16-/m0/s1
InChIKeyGSKVDBWLVNACAI-INIZCTEOSA-N
MW361.45 g/mol
LogP1.21
Rot. Bonds4

About N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide

N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide (PubChem CID 126444356) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide
PubChem CID126444356
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC NameN-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1cc(C2CC2)n[nH]1)N1CCCN(C(=O)[C@@H]2CCCO2)CC1
InChIInChI=1S/C18H27N5O3/c24-17(16-3-1-10-26-16)22-6-2-7-23(9-8-22)18(25)19-12-14-11-15(21-20-14)13-4-5-13/h11,13,16H,1-10,12H2,(H,19,25)(H,20,21)/t16-/m0/s1
InChIKeyGSKVDBWLVNACAI-INIZCTEOSA-N
XLogP1.21
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide
CID 126444357
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 121497979
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide
CID 126429348
N-[(1-methylimidazol-2-yl)methyl]-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide
CID 126440224
N-[(4-methylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 43053198
N-(furan-2-ylmethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 86911870
N-[(3-bromophenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 60605667
[4-(6-cyclopropylpyridazin-3-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 122279219
N-[2-oxo-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 110807089
oxolan-2-yl-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 134701735
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110797536
[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 110807167

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide (CID 126444356) is N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide is O=C(NCc1cc(C2CC2)n[nH]1)N1CCCN(C(=O)[C@@H]2CCCO2)CC1.
What is the InChIKey of N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide?
The InChIKey is GSKVDBWLVNACAI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N5O3/c24-17(16-3-1-10-26-16)22-6-2-7-23(9-8-22)18(25)19-12-14-11-15(21-20-14)13-4-5-13/h11,13,16H,1-10,12H2,(H,19,25)(H,20,21)/t16-/m0/s1.
What are the key properties of N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide?
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[(2S)-oxolane-2-carbonyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 126444356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).