N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine

C14H18N4O2S — CID 97164475

IUPACN-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine
SMILESCN(C[C@@H]1CCCNC1)c1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C14H18N4O2S/c1-17(9-10-3-2-6-15-8-10)14-16-12-7-11(18(19)20)4-5-13(12)21-14/h4-5,7,10,15H,2-3,6,8-9H2,1H3/t10-/m1/s1
InChIKeyHCVRODAMUOCUOE-SNVBAGLBSA-N
MW306.39 g/mol
LogP2.64
Rot. Bonds4

About N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine

N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 97164475) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine
PubChem CID97164475
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine
SMILESCN(C[C@@H]1CCCNC1)c1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C14H18N4O2S/c1-17(9-10-3-2-6-15-8-10)14-16-12-7-11(18(19)20)4-5-13(12)21-14/h4-5,7,10,15H,2-3,6,8-9H2,1H3/t10-/m1/s1
InChIKeyHCVRODAMUOCUOE-SNVBAGLBSA-N
XLogP2.64
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164472
5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfonyl]-1,3-benzothiazole
CID 97178062
5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 97178100
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine
CID 71641409
5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole
CID 97177956
N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164612
N-methyl-5-nitro-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 71642116
2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642895
N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 71642311
5-nitro-2-[(R)-[(3R)-piperidin-3-yl]sulfinyl]-1,3-benzothiazole
CID 97178071
5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 71635992
5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178091

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine (CID 97164475) is N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine is CN(C[C@@H]1CCCNC1)c1nc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is HCVRODAMUOCUOE-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-17(9-10-3-2-6-15-8-10)14-16-12-7-11(18(19)20)4-5-13(12)21-14/h4-5,7,10,15H,2-3,6,8-9H2,1H3/t10-/m1/s1.
What are the key properties of N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine?
N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 306.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 97164475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).