(NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;2-methoxy-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide

C24H27ClN8O8S2 — CID 56963350

IUPAC(NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;2-methoxy-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide
SMILESCN1COCN(Cc2cnc(Cl)s2)/C1=N\[N+](=O)[O-].CNC(=O)Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2OC)cc1
InChIInChI=1S/C16H17N3O5S.C8H10ClN5O3S/c1-17-16(21)18-11-7-9-12(10-8-11)25(22,23)19-15(20)13-5-3-4-6-14(13)24-2;1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h3-10H,1-2H3,(H,19,20)(H2,17,18,21);2H,3-5H2,1H3/b;11-8-
InChIKeyCNULPHUCBFCEQY-BOHXSWMZSA-N
MW655.12 g/mol
LogP2.59
Rot. Bonds8

About (NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;2-methoxy-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide

(NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;2-methoxy-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide (PubChem CID 56963350) has the molecular formula C24H27ClN8O8S2 and a molecular weight of 655.12 g/mol. Its IUPAC name is (NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;2-methoxy-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name(NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;2-methoxy-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide
PubChem CID56963350
Molecular FormulaC24H27ClN8O8S2
Molecular Weight655.12 g/mol
Exact Mass654.11
IUPAC Name(NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;2-methoxy-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide
SMILESCN1COCN(Cc2cnc(Cl)s2)/C1=N\[N+](=O)[O-].CNC(=O)Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2OC)cc1
InChIInChI=1S/C16H17N3O5S.C8H10ClN5O3S/c1-17-16(21)18-11-7-9-12(10-8-11)25(22,23)19-15(20)13-5-3-4-6-14(13)24-2;1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h3-10H,1-2H3,(H,19,20)(H2,17,18,21);2H,3-5H2,1H3/b;11-8-
InChIKeyCNULPHUCBFCEQY-BOHXSWMZSA-N
XLogP2.59
TPSA197.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.12
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;2-methoxy-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide?
The IUPAC name of (NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;2-methoxy-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide (CID 56963350) is (NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;2-methoxy-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for (NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;2-methoxy-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for (NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;2-methoxy-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide is CN1COCN(Cc2cnc(Cl)s2)/C1=N\[N+](=O)[O-].CNC(=O)Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2OC)cc1.
What is the InChIKey of (NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;2-methoxy-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide?
The InChIKey is CNULPHUCBFCEQY-BOHXSWMZSA-N. The full InChI is InChI=1S/C16H17N3O5S.C8H10ClN5O3S/c1-17-16(21)18-11-7-9-12(10-8-11)25(22,23)19-15(20)13-5-3-4-6-14(13)24-2;1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h3-10H,1-2H3,(H,19,20)(H2,17,18,21);2H,3-5H2,1H3/b;11-8-.
What are the key properties of (NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;2-methoxy-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide?
(NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;2-methoxy-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide has a molecular weight of 655.12 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide;2-methoxy-N-[4-(methylcarbamoylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 56963350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).