N-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide

C21H28N4O4S — CID 91910078

IUPACN-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
SMILESCCn1cc(S(=O)(=O)N2CCOc3ccc(CCC(=O)NCC4CC4)cc3C2)cn1
InChIInChI=1S/C21H28N4O4S/c1-2-24-15-19(13-23-24)30(27,28)25-9-10-29-20-7-5-16(11-18(20)14-25)6-8-21(26)22-12-17-3-4-17/h5,7,11,13,15,17H,2-4,6,8-10,12,14H2,1H3,(H,22,26)
InChIKeyBMQWUADONLRYCI-UHFFFAOYSA-N
MW432.55 g/mol
LogP1.95
Rot. Bonds8

About N-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide

N-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide (PubChem CID 91910078) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
PubChem CID91910078
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC NameN-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
SMILESCCn1cc(S(=O)(=O)N2CCOc3ccc(CCC(=O)NCC4CC4)cc3C2)cn1
InChIInChI=1S/C21H28N4O4S/c1-2-24-15-19(13-23-24)30(27,28)25-9-10-29-20-7-5-16(11-18(20)14-25)6-8-21(26)22-12-17-3-4-17/h5,7,11,13,15,17H,2-4,6,8-10,12,14H2,1H3,(H,22,26)
InChIKeyBMQWUADONLRYCI-UHFFFAOYSA-N
XLogP1.95
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91910075
N-(cyclohexylmethyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 24678012
methyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate
CID 46967029
N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-3-pyridin-3-ylpropanamide
CID 131942617
3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide
CID 91921100
7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91921113
1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone
CID 46394400
diethyl-formyl-[[4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]azanium
CID 123497833
N-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]-3-(4-methoxyphenyl)propanamide
CID 122161796
3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 91921094
4-(benzenesulfonyl)-N-benzyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843297
3-[4-(methylsulfamoyl)phenyl]-N-(oxan-4-ylmethyl)propanamide
CID 91768015

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide?
The IUPAC name of N-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide (CID 91910078) is N-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide is CCn1cc(S(=O)(=O)N2CCOc3ccc(CCC(=O)NCC4CC4)cc3C2)cn1.
What is the InChIKey of N-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide?
The InChIKey is BMQWUADONLRYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-2-24-15-19(13-23-24)30(27,28)25-9-10-29-20-7-5-16(11-18(20)14-25)6-8-21(26)22-12-17-3-4-17/h5,7,11,13,15,17H,2-4,6,8-10,12,14H2,1H3,(H,22,26).
What are the key properties of N-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide?
N-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide has a molecular weight of 432.55 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide is sourced from PubChem (CID 91910078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).