[2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol

C17H21N5O5S — CID 133272207

IUPAC[2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol
SMILESCc1csc(N2CCCN(c3c([N+](=O)[O-])cc(CO)c(C)c3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C17H21N5O5S/c1-11-10-28-17(18-11)20-5-3-4-19(6-7-20)16-14(21(24)25)8-13(9-23)12(2)15(16)22(26)27/h8,10,23H,3-7,9H2,1-2H3
InChIKeyOZJGCPYRSFWXPW-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.79
Rot. Bonds5

About [2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol

[2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol (PubChem CID 133272207) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is [2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol.

Molecular Properties

Compound Name[2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol
PubChem CID133272207
Molecular FormulaC17H21N5O5S
Molecular Weight407.45 g/mol
Exact Mass407.13
IUPAC Name[2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol
SMILESCc1csc(N2CCCN(c3c([N+](=O)[O-])cc(CO)c(C)c3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C17H21N5O5S/c1-11-10-28-17(18-11)20-5-3-4-19(6-7-20)16-14(21(24)25)8-13(9-23)12(2)15(16)22(26)27/h8,10,23H,3-7,9H2,1-2H3
InChIKeyOZJGCPYRSFWXPW-UHFFFAOYSA-N
XLogP2.79
TPSA125.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

[2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol
CID 56800064
[2-methyl-3,5-dinitro-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]phenyl]methanol
CID 133476616
[4-(4-but-3-ynylpiperazin-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133453671
2-[4-(3-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-4-methyl-1,3-thiazole
CID 133272239
[2-methyl-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-3,5-dinitrophenyl]methanol
CID 133315551
[2-methyl-3,5-dinitro-4-(4-phenylazepan-1-yl)phenyl]methanol
CID 133286669
4-methyl-2-[4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-yl]-1,3-thiazole
CID 133272187
[2-methyl-4-(3-methyl-3-propylpiperidin-1-yl)-3,5-dinitrophenyl]methanol
CID 133332906
[4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-2-methyl-3,5-dinitrophenyl]methanol
CID 133332456
4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133272250
[4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methyl-3,5-dinitrophenyl]methanol
CID 133447834
1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
CID 12767694

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol?
The IUPAC name of [2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol (CID 133272207) is [2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol.
What is the SMILES notation for [2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol?
The canonical SMILES for [2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol is Cc1csc(N2CCCN(c3c([N+](=O)[O-])cc(CO)c(C)c3[N+](=O)[O-])CC2)n1.
What is the InChIKey of [2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol?
The InChIKey is OZJGCPYRSFWXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-11-10-28-17(18-11)20-5-3-4-19(6-7-20)16-14(21(24)25)8-13(9-23)12(2)15(16)22(26)27/h8,10,23H,3-7,9H2,1-2H3.
What are the key properties of [2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol?
[2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol has a molecular weight of 407.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3,5-dinitrophenyl]methanol is sourced from PubChem (CID 133272207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).