N-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide

C23H29N5O4S2 — CID 173179448

IUPACN-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide
SMILESCOc1cc(C)c(S(=O)(=O)N=CNNC(CC[C@H](N)C=O)c2nc3ccccc3s2)c(C)c1C
InChIInChI=1S/C23H29N5O4S2/c1-14-11-20(32-4)15(2)16(3)22(14)34(30,31)26-13-25-28-19(10-9-17(24)12-29)23-27-18-7-5-6-8-21(18)33-23/h5-8,11-13,17,19,28H,9-10,24H2,1-4H3,(H,25,26)/t17-,19?/m0/s1
InChIKeyYHVMWJSPDKNYRO-KKFHFHRHSA-N
MW503.65 g/mol
LogP3.09
Rot. Bonds11

About N-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide

N-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide (PubChem CID 173179448) has the molecular formula C23H29N5O4S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide.

Molecular Properties

Compound NameN-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide
PubChem CID173179448
Molecular FormulaC23H29N5O4S2
Molecular Weight503.65 g/mol
Exact Mass503.17
IUPAC NameN-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide
SMILESCOc1cc(C)c(S(=O)(=O)N=CNNC(CC[C@H](N)C=O)c2nc3ccccc3s2)c(C)c1C
InChIInChI=1S/C23H29N5O4S2/c1-14-11-20(32-4)15(2)16(3)22(14)34(30,31)26-13-25-28-19(10-9-17(24)12-29)23-27-18-7-5-6-8-21(18)33-23/h5-8,11-13,17,19,28H,9-10,24H2,1-4H3,(H,25,26)/t17-,19?/m0/s1
InChIKeyYHVMWJSPDKNYRO-KKFHFHRHSA-N
XLogP3.09
TPSA135.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide with MolForge

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Related Compounds

[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-tert-butylcarbamic acid
CID 57363058
1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]-2-[(4-methoxy-2,3,6-trimethylphenyl)methyl]guanidine
CID 59075528
(2S)-1-acetyl-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]pyrrolidine-2-carboxamide
CID 10963303
2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide
CID 11039306
1-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)ethanamine
CID 43314632
1-(1,3-benzothiazol-2-yl)-3-methylsulfonylpropan-1-amine
CID 24699449
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-4-methylaniline
CID 60930843
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
2-(1,3-benzothiazol-2-yl)-1-(2-methoxy-4-methylphenyl)ethanamine
CID 106791130
1-(1,3-benzothiazol-2-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 43314618
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxy-4-methylbenzamide
CID 38283922

Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide?
The IUPAC name of N-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide (CID 173179448) is N-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide.
What is the SMILES notation for N-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide?
The canonical SMILES for N-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide is COc1cc(C)c(S(=O)(=O)N=CNNC(CC[C@H](N)C=O)c2nc3ccccc3s2)c(C)c1C.
What is the InChIKey of N-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide?
The InChIKey is YHVMWJSPDKNYRO-KKFHFHRHSA-N. The full InChI is InChI=1S/C23H29N5O4S2/c1-14-11-20(32-4)15(2)16(3)22(14)34(30,31)26-13-25-28-19(10-9-17(24)12-29)23-27-18-7-5-6-8-21(18)33-23/h5-8,11-13,17,19,28H,9-10,24H2,1-4H3,(H,25,26)/t17-,19?/m0/s1.
What are the key properties of N-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide?
N-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide has a molecular weight of 503.65 g/mol, XLogP of 3.09, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-4-amino-1-(1,3-benzothiazol-2-yl)-5-oxopentyl]amino]-N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethanimidamide is sourced from PubChem (CID 173179448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).