(1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol

C14H17N3O3S — CID 78952529

IUPAC(1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol
SMILESCc1ncsc1CN(C)c1ccc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3S/c1-9-14(21-8-15-9)7-16(3)12-5-4-11(10(2)18)6-13(12)17(19)20/h4-6,8,10,18H,7H2,1-3H3/t10-/m1/s1
InChIKeyNPMCJYCSCGODOQ-SNVBAGLBSA-N
MW307.38 g/mol
LogP3.05
Rot. Bonds5

About (1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol

(1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol (PubChem CID 78952529) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is (1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol
PubChem CID78952529
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name(1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol
SMILESCc1ncsc1CN(C)c1ccc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3S/c1-9-14(21-8-15-9)7-16(3)12-5-4-11(10(2)18)6-13(12)17(19)20/h4-6,8,10,18H,7H2,1-3H3/t10-/m1/s1
InChIKeyNPMCJYCSCGODOQ-SNVBAGLBSA-N
XLogP3.05
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(1R)-1-[4-[methyl(1,3-thiazol-4-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 63372740
1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 43527708
(1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78939622
(1R)-1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 63370919
(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
(1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol
CID 63371163
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 63371360
(1S)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 78940068
3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 113233630
(1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol
CID 79009451
(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 81057163

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol (CID 78952529) is (1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol is Cc1ncsc1CN(C)c1ccc([C@@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol?
The InChIKey is NPMCJYCSCGODOQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9-14(21-8-15-9)7-16(3)12-5-4-11(10(2)18)6-13(12)17(19)20/h4-6,8,10,18H,7H2,1-3H3/t10-/m1/s1.
What are the key properties of (1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol?
(1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol has a molecular weight of 307.38 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 78952529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).