5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile

C16H17N5O2S — CID 133276252

IUPAC5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C16H17N5O2S/c17-9-13-8-15(21(22)23)2-3-16(13)20-5-1-4-19(6-7-20)10-14-11-24-12-18-14/h2-3,8,11-12H,1,4-7,10H2
InChIKeyMDPMXCLGHWUCIQ-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.64
Rot. Bonds4

About 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile

5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 133276252) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID133276252
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCCN(Cc2cscn2)CC1
InChIInChI=1S/C16H17N5O2S/c17-9-13-8-15(21(22)23)2-3-16(13)20-5-1-4-19(6-7-20)10-14-11-24-12-18-14/h2-3,8,11-12H,1,4-7,10H2
InChIKeyMDPMXCLGHWUCIQ-UHFFFAOYSA-N
XLogP2.64
TPSA86.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 133276246
2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile
CID 133272917
4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 133276236
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 55149859
[2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 133276127
5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile
CID 51081398
2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
CID 115501196
3-chloro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,2-thiazole-4-carbonitrile
CID 133276178
3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 133276187
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile (CID 133276252) is 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCCN(Cc2cscn2)CC1.
What is the InChIKey of 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is MDPMXCLGHWUCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c17-9-13-8-15(21(22)23)2-3-16(13)20-5-1-4-19(6-7-20)10-14-11-24-12-18-14/h2-3,8,11-12H,1,4-7,10H2.
What are the key properties of 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile?
5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 343.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 133276252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).