N-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C15H16ClN5O3S2 — CID 60563878

IUPACN-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCCC2)s1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H16ClN5O3S2/c1-9(25-15-19-18-14(26-15)20-6-2-3-7-20)13(22)17-12-8-10(21(23)24)4-5-11(12)16/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,22)
InChIKeyYOHGMUVMXBWAKK-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.82
Rot. Bonds6

About N-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

N-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 60563878) has the molecular formula C15H16ClN5O3S2 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID60563878
Molecular FormulaC15H16ClN5O3S2
Molecular Weight413.91 g/mol
Exact Mass413.04
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCCC2)s1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H16ClN5O3S2/c1-9(25-15-19-18-14(26-15)20-6-2-3-7-20)13(22)17-12-8-10(21(23)24)4-5-11(12)16/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,22)
InChIKeyYOHGMUVMXBWAKK-UHFFFAOYSA-N
XLogP3.82
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4-fluorophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 60563813
(2R)-N-(2-chloro-5-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 2532130
N-(2-chloro-4-nitrophenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42963738
N-(2-chloro-5-nitrophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16961479
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-chloro-5-nitrophenyl)propanamide
CID 46639090
N-[4-(propan-2-ylsulfamoyl)phenyl]-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 55996127
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 24519395
(2S)-N-(2-chloro-5-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8933220
N-(2-chloro-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3634146
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 51875504
N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501995
(2S)-N-(2-chloro-5-nitrophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41165846

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 60563878) is N-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is CC(Sc1nnc(N2CCCC2)s1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is YOHGMUVMXBWAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3S2/c1-9(25-15-19-18-14(26-15)20-6-2-3-7-20)13(22)17-12-8-10(21(23)24)4-5-11(12)16/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,22).
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
N-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 413.91 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 60563878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).