(Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide

C16H21N5O3S — CID 176704193

IUPAC(Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide
SMILESCN(C)C(=O)/C(N)=C/C1=NCCCN(Sc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H21N5O3S/c1-19(2)16(22)13(17)10-12-11-20(9-5-8-18-12)25-15-7-4-3-6-14(15)21(23)24/h3-4,6-7,10H,5,8-9,11,17H2,1-2H3/b13-10-
InChIKeyZFCSWJDOXFDBAL-RAXLEYEMSA-N
MW363.44 g/mol
LogP1.68
Rot. Bonds5

About (Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide

(Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide (PubChem CID 176704193) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is (Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide
PubChem CID176704193
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name(Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide
SMILESCN(C)C(=O)/C(N)=C/C1=NCCCN(Sc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H21N5O3S/c1-19(2)16(22)13(17)10-12-11-20(9-5-8-18-12)25-15-7-4-3-6-14(15)21(23)24/h3-4,6-7,10H,5,8-9,11,17H2,1-2H3/b13-10-
InChIKeyZFCSWJDOXFDBAL-RAXLEYEMSA-N
XLogP1.68
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide?
The IUPAC name of (Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide (CID 176704193) is (Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide is CN(C)C(=O)/C(N)=C/C1=NCCCN(Sc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of (Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide?
The InChIKey is ZFCSWJDOXFDBAL-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-19(2)16(22)13(17)10-12-11-20(9-5-8-18-12)25-15-7-4-3-6-14(15)21(23)24/h3-4,6-7,10H,5,8-9,11,17H2,1-2H3/b13-10-.
What are the key properties of (Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide?
(Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide has a molecular weight of 363.44 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide is sourced from PubChem (CID 176704193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).