(2S)-N,N-dimethyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C14H26N5O2S2+ — CID 9374071

IUPAC(2S)-N,N-dimethyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(NCCC[NH+]2CCOCC2)s1)C(=O)N(C)C
InChIInChI=1S/C14H25N5O2S2/c1-11(12(20)18(2)3)22-14-17-16-13(23-14)15-5-4-6-19-7-9-21-10-8-19/h11H,4-10H2,1-3H3,(H,15,16)/p+1/t11-/m0/s1
InChIKeyUAYVOKSEYIADRZ-NSHDSACASA-O
MW360.53 g/mol
LogP-0.18
Rot. Bonds8

About (2S)-N,N-dimethyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N,N-dimethyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 9374071) has the molecular formula C14H26N5O2S2+ and a molecular weight of 360.53 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID9374071
Molecular FormulaC14H26N5O2S2+
Molecular Weight360.53 g/mol
Exact Mass360.15
IUPAC Name(2S)-N,N-dimethyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(NCCC[NH+]2CCOCC2)s1)C(=O)N(C)C
InChIInChI=1S/C14H25N5O2S2/c1-11(12(20)18(2)3)22-14-17-16-13(23-14)15-5-4-6-19-7-9-21-10-8-19/h11H,4-10H2,1-3H3,(H,15,16)/p+1/t11-/m0/s1
InChIKeyUAYVOKSEYIADRZ-NSHDSACASA-O
XLogP-0.18
TPSA71.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N,N-dimethyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 9374071) is (2S)-N,N-dimethyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N,N-dimethyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N,N-dimethyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(NCCC[NH+]2CCOCC2)s1)C(=O)N(C)C.
What is the InChIKey of (2S)-N,N-dimethyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is UAYVOKSEYIADRZ-NSHDSACASA-O. The full InChI is InChI=1S/C14H25N5O2S2/c1-11(12(20)18(2)3)22-14-17-16-13(23-14)15-5-4-6-19-7-9-21-10-8-19/h11H,4-10H2,1-3H3,(H,15,16)/p+1/t11-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2S)-N,N-dimethyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 360.53 g/mol, XLogP of -0.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-2-[[5-(3-morpholin-4-ium-4-ylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 9374071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).