N-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide

C21H29N5O2S — CID 95093420

IUPACN-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
SMILESCC[C@H](C)NC(=O)CSc1cc(N2CCN(c3ccccc3OC)CC2)ncn1
InChIInChI=1S/C21H29N5O2S/c1-4-16(2)24-20(27)14-29-21-13-19(22-15-23-21)26-11-9-25(10-12-26)17-7-5-6-8-18(17)28-3/h5-8,13,15-16H,4,9-12,14H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyBEZBEUIRBJHXJN-INIZCTEOSA-N
MW415.56 g/mol
LogP2.82
Rot. Bonds8

About N-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide

N-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 95093420) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
PubChem CID95093420
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
SMILESCC[C@H](C)NC(=O)CSc1cc(N2CCN(c3ccccc3OC)CC2)ncn1
InChIInChI=1S/C21H29N5O2S/c1-4-16(2)24-20(27)14-29-21-13-19(22-15-23-21)26-11-9-25(10-12-26)17-7-5-6-8-18(17)28-3/h5-8,13,15-16H,4,9-12,14H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyBEZBEUIRBJHXJN-INIZCTEOSA-N
XLogP2.82
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95093421
N-(2-ethoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 53136737
N-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 53136798
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 53136788
N-butyl-2-[6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 50841354
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]-N-propan-2-ylacetamide
CID 53023459
N-(4-methoxyphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 53109106
N-(2,4-dimethylphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 53109092
6-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylbutyl)pyrimidin-4-amine
CID 112863075
2-(butan-2-ylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 108993359
N-(2,3-dimethylphenyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 53002971
N-butan-2-yl-2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxamide
CID 109131658

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide (CID 95093420) is N-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide is CC[C@H](C)NC(=O)CSc1cc(N2CCN(c3ccccc3OC)CC2)ncn1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is BEZBEUIRBJHXJN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-4-16(2)24-20(27)14-29-21-13-19(22-15-23-21)26-11-9-25(10-12-26)17-7-5-6-8-18(17)28-3/h5-8,13,15-16H,4,9-12,14H2,1-3H3,(H,24,27)/t16-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
N-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 415.56 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 95093420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).