N-(4-chlorophenyl)-3-[(E)-2-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-1,2,4-thiadiazol-5-amine

C16H19ClN4OS — CID 98458617

IUPACN-(4-chlorophenyl)-3-[(E)-2-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-1,2,4-thiadiazol-5-amine
SMILESC/C(=C\c1nsc(Nc2ccc(Cl)cc2)n1)NC[C@H]1CCCO1
InChIInChI=1S/C16H19ClN4OS/c1-11(18-10-14-3-2-8-22-14)9-15-20-16(23-21-15)19-13-6-4-12(17)5-7-13/h4-7,9,14,18H,2-3,8,10H2,1H3,(H,19,20,21)/b11-9+/t14-/m1/s1
InChIKeyVKNUTBPNHZDURB-CFRMROPGSA-N
MW350.88 g/mol
LogP4.06
Rot. Bonds6

About N-(4-chlorophenyl)-3-[(E)-2-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-1,2,4-thiadiazol-5-amine

N-(4-chlorophenyl)-3-[(E)-2-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-1,2,4-thiadiazol-5-amine (PubChem CID 98458617) has the molecular formula C16H19ClN4OS and a molecular weight of 350.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[(E)-2-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[(E)-2-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-1,2,4-thiadiazol-5-amine
PubChem CID98458617
Molecular FormulaC16H19ClN4OS
Molecular Weight350.88 g/mol
Exact Mass350.10
IUPAC NameN-(4-chlorophenyl)-3-[(E)-2-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-1,2,4-thiadiazol-5-amine
SMILESC/C(=C\c1nsc(Nc2ccc(Cl)cc2)n1)NC[C@H]1CCCO1
InChIInChI=1S/C16H19ClN4OS/c1-11(18-10-14-3-2-8-22-14)9-15-20-16(23-21-15)19-13-6-4-12(17)5-7-13/h4-7,9,14,18H,2-3,8,10H2,1H3,(H,19,20,21)/b11-9+/t14-/m1/s1
InChIKeyVKNUTBPNHZDURB-CFRMROPGSA-N
XLogP4.06
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.88
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(4-chlorophenyl)acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42427432
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CID 112944629
3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 6472669
(3Z)-3-[[2-(4-chlorophenyl)acetyl]hydrazinylidene]-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 7321134
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CID 110297555
1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8786019
1-[2-(4-chlorophenyl)propan-2-yl]-3-(oxolan-2-ylmethyl)urea
CID 113216252
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8676585

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[(E)-2-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(4-chlorophenyl)-3-[(E)-2-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-1,2,4-thiadiazol-5-amine (CID 98458617) is N-(4-chlorophenyl)-3-[(E)-2-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(4-chlorophenyl)-3-[(E)-2-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(4-chlorophenyl)-3-[(E)-2-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-1,2,4-thiadiazol-5-amine is C/C(=C\c1nsc(Nc2ccc(Cl)cc2)n1)NC[C@H]1CCCO1.
What is the InChIKey of N-(4-chlorophenyl)-3-[(E)-2-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is VKNUTBPNHZDURB-CFRMROPGSA-N. The full InChI is InChI=1S/C16H19ClN4OS/c1-11(18-10-14-3-2-8-22-14)9-15-20-16(23-21-15)19-13-6-4-12(17)5-7-13/h4-7,9,14,18H,2-3,8,10H2,1H3,(H,19,20,21)/b11-9+/t14-/m1/s1.
What are the key properties of N-(4-chlorophenyl)-3-[(E)-2-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-1,2,4-thiadiazol-5-amine?
N-(4-chlorophenyl)-3-[(E)-2-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 350.88 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[(E)-2-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 98458617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).